SAR Categories in Support of 

SNURs for 36 Chemical Substances

EPA Docket: EPA-HQ-OPPT-2010-1075

July 13, 2011
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Ecological Structure Activity Relationships

(ECOSAR)

v. 1.00a, February, 2009

"You will need Adobe Reader to view some of the files on this page. See EPA's PDF

page to learn more."

What is ECOSAR?

The Ecological Structure Activity Relationships (ECOSAR) Class Program is a computerized

predictive system that estimates the aquatic toxicity of industrial chemicals. The program

estimates a chemical's acute (short-term) toxicity and chronic (long-term or delayed) toxicity to

aquatic organisms such as fish, aquatic invertebrates, and aquatic plants by using Structure

Activity Relationships (SARs).

What is a Structure Activity Relationship (SAR)?

Structure Activity Relationships, or SARs, is a technique routinely used by the U.S. EPA Office of

Pollution Prevention and Toxics under the New Chemicals Program to estimate the toxicity of

industrial chemicals being reviewed in response to Pre-Manufacture Notices mandated under

Section 5 of the Toxic Substances Control Act (TSCA). Through publication of ECOSAR, the U.S.

EPA provides public access to the same methods the EPA uses for evaluating aquatic toxicity.

How Does ECOSAR Work?

ECOSAR uses SARs to predict the aquatic toxicity of untested chemicals based on their structural

similarity to chemicals for which aquatic toxicity data are available. The toxicity data used to build

the SARs are collected from publicly available experimental studies and confidential submissions

submitted to the U.S. EPA New Chemicals Program. The SARs in ECOSAR express correlations

between a compound's physicochemical properties and its aquatic toxicity within specific chemical

classes.

ECOSAR contains a library of class-based SARs for predicting aquatic toxicity, overlaid with an

expert decision tree based on expert rules for selecting the appropriate chemical class for the

compound. ECOSAR version 1.00 is programmed to identify over 120 chemical classes and allows

access to over 440 SARs. The SARs estimate acute and chronic toxicity endpoints for fish, aquatic

invertebrates, and green algae (species used in standard U.S. EPA New Chemicals Program aquatic

toxicity profiles) along with limited SARs for other salt water and terrestrial species, where data

were available.

Many of the SARs have been validated through studies published in the open literature or through

validation activities conducted by the U.S. EPA is conjunction with other regulatory agencies. For

access to some of the ECOSAR validation activities, see the publications attached below under the

ECOSAR Documentation section, or visit the U.S. EPA’s Sustainable Futures/Publications

webpage.

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What Information Do I Need to Use ECOSAR?

Descriptions of Chemical Structure

Entered using Simplified Molecular Input Line Entry System (SMILES) notation or

CAS Registry number if the CAS is available in the look-up data base within

ECOSAR. ECOSAR will also accept a .mol file for single chemical entry, or .sdf file or

string files to perform batch runs.

Octanol/water Partitioning Coefficient (Kow)

If measured Kow values are not available, ECOSAR will estimate Kow using the

EPISuite (WSKowwin) module and use the value in subsequent toxicity predictions.

Charge density and other information may also be required for some chemical classes

With this information, ECOSAR can perform a SAR analysis and automatically estimate standard

toxicity values for a chemical of interest.

How Are ECOSAR Data Used?

The U.S. EPA Office of Pollution Prevention and Toxics uses SARs to predict the aquatic toxicity of

new industrial chemicals in the absence of test data. The use of SARs has been an accepted

practice in the U.S. EPA New Chemicals Program for estimating the aquatic toxicity of industrial

chemicals for over 25 years. Environmental assessors, chemical manufactuerers, chemical

suppliers, and other regulatory agencies have used ECOSAR to develop quantitative screening level

toxicity profiles for fish, aquatic invertebrates, and green algae. For more information on the use of

ECOSAR in assessing aquatic toxicity of industrial chemicals when measured data are not available,

please visit the U.S. EPA’s Sustainable Futures webpage and review the training material developed

by EPA.

The Sustainable Futures Initiative is a voluntary program that encourages chemical developers to

use EPA's models and methods to screen new chemicals for potential risks early in the

development process. The overall goal of the program is to provide public access to predictive

tools that can assist in chemical management decisions and ultimately allow the production of safer

chemicals. Sustainable Futures Partners and other interested stakeholders are free to use these

materials. The Sustainable Futures site contains presentations, including an over view of ECOSAR

with a discussion of what the method does, necessary model inputs, how to interpret results, and

how the results are used in a U.S. EPA New Chemicals Program screening level assessment. 

How can Community Groups use ECOSAR?

Community groups can use ECOSAR in ways similar to those listed above to estimate aquatic

toxicity. However, technical assistance from specialists is advisable as the program was designed

for use by individuals with experience and knowledge of organic chemistry, ecotoxicology, and

SARs.

What Type of Computer System Do I Need?

Software Required: Microsoft Windows 95 or later (including 98, ME, 

NT, XP and Vista).

Hardware: IBM-compatible computer with an 80386, 80486 or more 

recent processor; 2 MB RAM minimum; at least 30 MB available disk space.

What Do I Need to Know to Run the Program and Model Results?

The program requires an understanding of organic chemistry, ecotoxicology, and SARs.

How Can I Obtain ECOSAR?

Download ECOSAR by selecting the following link EcoSarsetup.exe (19MB). ECOSAR is a

self-extracting file. Once it is copied to diskette or hard drive, execute (double-click) the file to

install the program.

Download the latest ECOSAR User's Guide (PDF) (39 pps, 241KB). This file also requires the

Acrobat Reader which is available below.
Ecological Structure Activity Relationships | New Chemicals Program | USEPA

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Download the latest ECOSAR Technical Reference Manual (PDF) (45 pps, 585KB). This file also

requires the Acrobat Reader which is available below.

How Can I Obtain Additional Information about ECOSAR and Structure Activity

Relationships?

The U.S. EPA, in conjunction with various public partners and interested public sponsors, provides

training on the use and application of models used within the New Chemicals Program including

ECOSAR. For additional information about ECOSAR and other predictive tools used by the U.S. EPA

Office of Pollution Preventions and Toxics, please visit the U.S. EPA’s Sustainable Futures webpage

for training and information on models for assessing industrial chemicals.

ECOSAR Documentation:

1. OPPT's report: U.S. EPA/EC Joint Project on the Evaluation of (Quantitative) Structure

Activity Relationships: Final report (PDF) (364 pps, 16.64 MB) This file requires the Acrobat

Reader which is available below. This file is very large and may take a while to download.

Also, it has elements that may cause problems to those using Adobe Reader 5.0.

2. OECD's Monograph: Joint Project on the Evaluation of (Quantitative) Structure Activity

Relationships (PDF) (81 pps, 159 KB) This file requires the Acrobat Reader which is

available below.

Model Updates to ECOSAR for Version 1.00a Release

Over 80 additional chemical classes were added to version 1.00; ECOSAR now contains

over 118 chemical classes and over 440 SARs based on publicly available and confidential

experimental data

Updates to the ECOSAR help file system

New technical reference sheets will be available in the help menu for all chemical classes

including the non-confidential training set chemicals for each endpoint within a class.

All octanol-water partition coefficient (Kow) values for the training set chemicals were

updated to reflect the newest method from EPISuite (WSKowwin)

Additional Updates to ECOSAR Include

The water solubility (WS) module in ECOSAR was updated to reflect the newest method

available from EPISuite (WSKowwin).

Next Steps in the Future Development of ECOSAR

Identify additional data points to increase training sets for all chemical classes and

soliciting contribution of additional data from interested partners

Refining data sets and regression analysis for neutral organics and chemical classes with

excess toxicity and investigating outliers identified during statistical analysis

Investigating predictive methods for inorganics and organometallics

Incorporating a limited number of SARs for polymer evaluation

U.S. EPA Technical Contacts:

Kelly E. Mayo-Bean, U.S. EPA

Risk Assessment Division (7403M)

1200 Pennsylvania Ave., N.W.

Washington, DC 20460-0001

Phone: 202-564-7662

Fax: 202-564-9063 

email: mayo.kelly@epa.gov

Gordon G. Cash, U.S. EPA 

Risk Assessment Division (7403)

U.S. Environmental Protection Agency

1200 Pennsylvania Avenue, NW

Washington, DC 20460-0001
Ecological Structure Activity Relationships | New Chemicals Program | USEPA

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EPA Home Privacy and Security Notice Contact Us

http://www.epa.gov/oppt/newchems/tools/21ecosar.htm

Print As-Is

Last updated on Monday, August 30, 2010

Phone: 202-564-8923

Fax: 202-564-9063

E-mail: cash.gordon@epa.gov

Model Development Contact:

Bill Meylan

Syracuse Research Corporation

Environmental Science Center

6225 Running Ridge Road

North Syracuse, NY 13212

phone: 315 452-8421

fax: 315 452-8440

e-mail: meylan@srcinc.com 

SRC website: http://www.syrres.com/what-we-do/environment.aspx
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Page 10 of 148
SAR Aliphatic Amines 8/2008 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.6016 (log Kow) + 0.4479 

The LC50 is in millimoles per liter (mM/L); N = 117 + 23; and the Coefficient of Determination (R2

) 

= 0.7609. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 6.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Fish 96-h LC50

y = -0.6016x + 0.4479

R2

 = 0.7609

n = 117 + 23

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-5.0 -4.0 -3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

For aliphatic amines with log Kow values greater than 7.0, a test duration of greater than 96 hours 

may be required for proper expression of toxicity. Also, if the toxicity value obtained by the use of 

this equation exceeds the water solubility of the compound (measured or estimated), mortalities 

greater than 50% would not be expected in a saturated solution during an exposure period of 96 

hours. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

100-97-0 Hexamethylenetetramine 140 2.5 -4.2 49800 2.55 DUL

102-71-6 Triethanolamine 149 -1.5 -2.5 -1 11800 1.90 Hansch et al., 1995 DUL

CBI CBI 252 -0.9 -1.9 585 0.37 P91-____

111-42-2 Diethanolamine 105 -1.5 -1.7 -1.43 4710 1.65 Hansch & Leo, 1985 DUL

107-15-3 Ethylenediamine 60 -1.2 -1.6 -2.04 220 0.56 Hansch et al., 1995 DUL

141-43-5 2-Aminoethanol 61 -1.3 -1.6 -1.31 2070 1.53 Hansch & Leo, 1985 DUL

140-31-8 1-(2-Aminoethyl)piperazine 129 -0.6 -1.6 2190 1.23 DUL

103-76-4

1-(2-Hydroxyethyl) 

piperazine 130 -0.68 -1.6 6410 1.69 DUL

5407-04-5

3-Dimethylaminopropyl 

chloride hydrochloride 158 3.1 -1.5 133 -0.07 DUL

7209-38-3

1,4-Bis (3-aminopropyl) 

piperazine 200 -1.4 -1.4 -1.43 3100 1.19 DUL

CBI CBI 208 0.09 -1.4 3900 1.27 P00-____

622-40-2

4-(2-Hydroxyethyl) 

morpholine 131 -0.45 -1.3 2710 1.32 DUL

78-90-0 1,2-Propane diamine 74 -0.91 -1.2 1010 1.14 DUL

78-96-6 Isopropanol amine 75 -0.99 -1.2 -0.96 2520 1.53 Hansch & Leo, 1985 DUL

CBI CBI 317 -3.2 -1.2 75 -0.63 P95-____

109-76-2 1,3-Propane diamine 74 -1.5 -1.1 -1.43 1190 1.21 Hansch et al., 1995 DUL

109-85-3 2-Methoxyethylamine 75 -0.67 -0.91 524 0.84 DUL

110-73-6 2-(Ethylamino) ethanol 89 -0.46 -0.66 1480 1.22 DUL

CBI CBI 249 -0.25 -0.6 677 0.43 P95-____

109-01-3 1-Methylpiperazine 100 -0.099 -0.59 2300 1.36 DUL

110-91-8 Morpholine 87 -0.72 -0.56 -0.86 380 0.64 Hansch & Leo, 1985 Calamari et al., 1980

280-57-9

1,4-Diazabicyclo (2,2,2) 

octane 112 0.69 -0.49 1730 1.19 DUL

109-07-9 2-Methylpiperazine 100 -0.44 -0.38 2240 1.35 DUL

107-29-9 Acetaldoxime 59 -0.14 -0.21 -0.13 76 0.11 Hansch et al., 1995 DUL

124-40-3 Dimethylamine 45 -0.51 -0.17 -0.38 118 0.42 Hansch & Leo, 1985 Calamari et al., 1980

59-97-2 Tolazoline hydrochloride 197 MF -0.16 354 0.25 DUL

75-04-7 Ethylamine 45 -0.14 -0.15 -0.13 227 0.70 Hansch & Leo, 1985 U.S. EPA, 1990 (ERL-D)

22104-62-7

4-Dimethylamino-3-methyl2-butanone 129 0.34 -0.12 8.5 -1.18 DUL

100-37-8 N,N-Diethylethanolamine 117 0.48 0.05 1780 1.18 DUL

CBI CBI 135 0.2 0.15 390 0.46 P91-____

107-11-9 Allylamine 57 -0.09 0.21 0.03 27 -0.32 Hansch & Leo, 1985 Bridie et al., 1979

141-91-3 2,6-Dimethylmorpholine 115 0.73 0.28 387 0.53 DUL

107-10-8 Propylamine 59 0.39 0.34 0.48 308 0.72 Hansch & Leo, 1985 DUL

CBI CBI 238 0 0.41 250 0.02 P91-____

6921-29-5 Tripropargylamine 131 0.19 0.67 1.27 296 0.35 Hansch et al., 1995 DUL

75-64-9 tert-Butylamine 73 0.57 0.72 0.4 270 0.57 Hansch & Leo, 1985 Calamari et al., 1980

13952-84-6 (+-)-sec-Butylamine 73 0.74 0.76 0.74 275 0.58 Hansch & Leo, 1985 DUL

6948-86-3

N,N-Bis(2,2-diethoxyethyl) 

methylamine 263 1.4 0.78 637 0.38 DUL

6948-86-3

N,N-Bis(2,2-diethoxyethyl) 

methylamine 263 1.4 0.78 634 0.38 DUL

109-89-7 Diethylamine 73 0.54 0.81 0.58 855 1.07 Hansch & Leo, 1985 DUL

109-89-7 Diethylamine 73 0.54 0.81 0.58 182 0.40 Hansch & Leo, 1985 Calamari et al., 1980

109-73-9 Butylamine 73 0.92 0.83 0.97 268 0.56 Hansch & Leo, 1985 DUL

96-80-0

2-(Diisopropylamino) 

ethanol 145 1.1 0.88 201 0.14 DUL

100-64-1 Cyclohexanone oxime 113 1.2 0.91 0.84 208 0.26 TSCATS DUL

105-14-6

5-Diethylamino-2-

pentanone 157 0.57 0.94 336 0.33 DUL

54-11-5

(s)-3-Methyl-2-pyrrolidinyl 

pyridine nicotine 162 1.3 1 1.17 4 -1.61 Hansch & Leo, 1985 Edsall, 1991

65-30-5 Nicotine sulfate 419 MF 1 1.17 12.2 -1.54 Hansch & Leo, 1985 DUL

65-30-5 Nicotine sulfate 419 MF 1 1.17 15.6 -1.43 Hansch & Leo, 1985 DUL

100-46-9 Benzylamine 107 1.1 1.1 1.09 102 -0.02 Hansch & Leo, 1985 U.S. EPA, 1990 (ERL-D)

2759-28-6 1-Benzylpiperazine 176 1.8 1.1 47.4 -0.57 DUL

127-06-0 Acetone oxime 73 0.12 1.2 0.12 558 0.88 Pomona, 1987 DUL

598-74-3

(+-)-1,2-

Dimethylpropylamine 87 1.1 1.2 284 0.51 DUL

5813-64-9

2,2-Dimethyl-1-

propylamine 87 1.2 1.2 475 0.74 DUL

110-58-7 Amylamine 87 1.5 1.3 1.49 177 0.31 Hansch & Leo, 1985 DUL

34274-04-9

N-(3-Methoxypropyl)-3,4,5-

trimethoxybenzylamine 269 0.05 1.3 136 -0.30 DUL

124-02-7 Diallylamine 97 0.63 1.5 1.11 20 -0.69 Hansch & Leo, 1985 Bridie et al., 1979

108-91-8 Cyclohexylamine 99 1.4 1.6 1.49 90 -0.04 Hansch & Leo, 1985 Calamari et al., 1980

108-18-9 Diisopropylamine 101 1.1 1.6 1.4 196 0.29 Hansch & Leo, 1985 Calamari et al., 1980

96-29-7 2-Butanone oxime 87 0.36 1.7 0.63 843 0.99 Chem Inspect Test Inst, 1992 DUL

15673-00-4 3,3-Dimethylbutylamine 101 1.7 1.7 602 0.78 DUL

7250-67-1

1-(2-Chloroethyl) 

pyrrolidine Hydrochloride 170 1.4 1.7 153 -0.05 DUL

111-26-2 Hexylamine 101 2 1.8 2.06 56.6 -0.25 Hansch & Leo, 1985 DUL

103-83-3 N,N-Dimethylbenzylamine 135 2 1.8 1.98 37.8 -0.55 Hansch & Leo, 1985 DUL

60-13-9 Amphetamine sulfate 369 1.8 1.8 1.76 28.8 -1.11 Hansch & Leo, 1985; SangsterDUL

80-52-4 1,8-Diamino-p-menthane 170 1.2 1.9 65.3 -0.42 DUL

14321-27-8 N-Ethylbenzylamine 135 2 2 1.8 57.1 -0.37 Sangster, 1993 DUL

111-68-2 n-Heptylamine 115 2.5 2.3 2.57 21.8 -0.72 Hansch & Leo, 1985 DUL

768-94-5 1-Adamantanamine 151 2 2.4 2.44 25 -0.78 Hansch & Leo, 1985 DUL

CBI CBI 198 2.7 2.4 3.23 -1.79 P85-____
CBI CBI 198 2.7 2.4 6.8 -1.46 P85-____

CBI CBI 198 2.7 2.4 12 -1.22 P85-____

CBI CBI 198 2.7 2.4 10.2 -1.29 P85-____

107-45-9 tert-Octylamine 129 2.4 2.6 24.6 -0.72 DUL

CBI CBI 238 MF 2.6 3.4 -1.85 P__-____

CBI CBI 494 1.2 2.6 5.8 33 -1.18 HPLC P92-____

693-16-3 1-Methylheptylamine 129 2.8 2.7 5.11 -1.40 DUL

693-16-3 1-Methylheptylamine 129 2.8 2.7 5.28 -1.39 DUL

111-86-4 Octylamine 129 3 2.8 2.9 5.19 -1.40 Sangster, 1993 DUL

111-92-2 Dibutylamine 129 2.7 2.8 2.83 37 -0.54 Hansch & Leo, 1985 Calamari et al., 1980

CBI CBI 212 2.4 2.9 1100 0.72 P93-____

102-69-2 Tripropylamine 143 2.8 3 2.79 50.9 -0.45 Hansch & Leo, 1985 DUL

CBI CBI 200 1.9 3.1 778 0.59 P89-____

112-20-9 Nonylamine 143 3.6 3.3 2.16 -1.82 DUL

91-65-6

N,NDiethylcyclohexylamine 155 3 3.3 21.4 -0.86 DUL

CBI CBI 392 MF 3.71 0.59 -2.82 P87-____

2016-57-1 n-Decylamine 157 4.1 3.8 1.03 -2.18 U.S. EPA, 1990 (ERL-D)

2016-57-1 n-Decylamine 157 4.1 3.8 1.04 -2.18 DUL

CBI CBI 278 4.3 3.8 3.17 4.6 -1.78 Unknown P00-____

7307-55-3 Undecylamine 171 4.6 4.3 0.21 -2.91 DUL

CBI CBI 217 4.9 4.4 0.21 -3.01 P85-____

CBI CBI 217 4.9 4.4 0.66 -2.52 P85-____

CBI CBI 217 4.9 4.4 0.72 -2.48 P85-____

CBI CBI 217 4.9 4.4 3.7 0.65 -2.52 Unknown P96-____

CBI CBI 217 4.9 4.4 3.7 0.6 -2.56 Unknown P96-____

CBI CBI 217 4.9 4.4 3.7 0.2 -3.04 Unknown P96-____

29873-30-1 N-Decylthioamine 217 4.9 4.4 0.22 -2.99 8(e)-3587

29873-30-1 N-Decylthioamine 217 4.9 4.4 0.7 -2.49 8(e)-3587

29873-30-1 N-Decylthioamine 217 4.9 4.4 0.77 -2.45 8(e)-3587

CBI CBI 228 4.9 4.4 13 -1.24 P94-____

CBI CBI 228 4.9 4.4 39 -0.77 P94-____

CBI CBI 253 4.9 4.4 0.11 -3.36 P85-____

CBI CBI 253 4.9 4.4 0.345 -2.87 P96-____

CBI CBI 253 4.9 4.4 0.38 -2.82 P96-____

CBI CBI 300 3.8 4.5 0.71 -2.63 P91-____

CBI CBI 367 4.1 4.5 2.8 -2.12 P90-____

143-16-8 Di-n-hexylamine 185 4.8 4.7 0.78 -2.38 DUL

56296-78-7 Fluoxetin hydrochloride 346 4.1 4.7

3.82; 

4.05 0.49 -2.85

Unknown; Adlard, M et al., 

1995 8(e)-15316

CBI CBI 411 6.8 4.7 0.33 -3.10 P02-____

124-22-1 Dodecyamine 185 5.2 4.8 0.103 -3.25 DUL

52898-18-7

1,3-Propanediamine, N- 3-

(dodecyloxy)propyl - 301 4.1 5 0.033 -3.96 8(e)-14601

NK

Hydrogenated 

cocoamidopropyldiethylami

ne-N-oxide 343 3 5.1 0.75 -2.66 8(e)-14655

CBI CBI 940 2.4 5.2 0.28 -3.53 P05-____

2869-34-3 Tridecylamine 199 5.7 5.3 0.0654 -3.48 DUL

CBI CBI 259 5.7 5.3 0.55 -2.67 T94-____

112-18-5 Dimethyl dodecyl amine 213 5.5 5.4 0.84 -2.40 SIDS, 1998

CBI CBI 295 MF 5.7 3.8 100 -0.47 HPLC P00-____

CBI CBI 316 5.7 5.7 4.9 1.466 -2.33 PMN est. P91-____

SAR Data Not Included in Regression Equation:

2706-56-1 2-(2-Aminoethyl) pyridine 122 -0.21 0.02 0.08 * Hansch & Leo, 1985 DUL

CBI CBI 341 3.7 4.4 4.4 * Unknown P03-____

CBI CBI 481 5.5 6.5 *4.4 *-2.04 CBI

CBI CBI 481 5.5 6.5 *13 *-1.57 CBI

CBI CBI 1527 7.1 6.7 *2.5 *-2.79 P98-____

CBI CBI 1527 7.1 6.7 *2.9 *-2.72 P98-____

CBI CBI 509 7.1 6.9 *1 *-2.71 CBI

CBI CBI 509 7.1 6.9 *7.9 *-1.81 CBI

CBI CBI 377 8.4 7.1 *2.3 *-2.21 P00-____

CBI CBI 501 7.1 7.1 *0.13 *-3.59 P98-_____

CBI CBI 501 7.1 7.1 *0.28 *-3.25 P98-_____

95-38-5

2-(8-Heptadecenyl)-4,5-

dihydro-1H-imidazole-1-

ethanol 351 7.9 7.5 *0.3 *-3.07 8(e)-4252

CBI CBI 439 5.7 7.5 *0.13 *-3.53 P97-____

CBI CBI 469 7.9 7.5 *0.45 *-3.02 P90-____

CBI CBI 494 8.6 8.1 0.82 -2.78 P05-____

CBI CBI 284 8.6 8.1 *0.44 *-2.81 P92-____

CBI CBI 582 MF 8.2 * P90-____

CBI CBI 423 8.7 9.1 *0.43 *-2.99 P00-____

CBI CBI 961 14.8 9.6 * P89-____

CBI CBI 565 14 13 *2.3 *-2.39 P91-____

CBI CBI 676 11 13 *0.525 *-3.11 P91-____

CBI CBI 1066 16 14 * P98-____

CBI CBI 1066 16 14 *4.4 *-2.38 P98-____
Data Not Included in SAR:

333-18-6

Ethylenediamine 

dihydrochloride 133 MF -3.4 >100 >-0.12 Ewell et al., 1986

CBI CBI 503 3.3 -0.47 0.2 >2400 >0.68 CBI CBI

CBI CBI 503 3.3 -0.47 0.2 >2100 >0.62 CBI CBI

CBI CBI 262 0.1 0.35 >500 >0.28 P91-____

CBI CBI 189 0.52 0.86 >100 >-0.39 P05-____

CBI CBI 489 3.3 1.9 >101 >-0.68 P02-____

CBI CBI 451 2 3.8 >99 >-0.66 P93-____

CBI CBI 428 5.6 <0.1 <-3.63 8(e)-______

27136-73-8

2-(Heptadecenyl)-4,5-

dihydro-1H-imidazole-1-

ethanol 351 7.8 7.5 0.22 to 0.5 -3.2 to -2.85

CBI CBI 284 8.6 8.1 0.56 to 0.75 -2.71 to -2.58 P92-____

* indicates no effects at saturation

REFERENCES: 

Bridie AL, Wolff CJM, and Winter M. 1979. The acute toxicity of some petrochemicals to goldfish. 

Water Research 13:623-626. [A summary of studies also listed in the ‘Reference’ section.] 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990 Acute toxicities of 

organic chemicals to Fathead minnows (Pimephales promelas). Superior, WI: Center for Lake 

Superior Environmental Studies, University of Wisconsin-Superior. Volume 1-5. [note: the five 

volumes have different author sequence & publication years] 

Calamari D, DaGasso R, Galassi S, Provini A, and Vighi M. 1980. Biodegradation and toxicity of 

selected amines on aquatic organisms. Chemosphere 9: 753-762. [A summary of studies also 

listed in the ‘Reference’ section.] 

Edsall, CC. 1991. Acute toxicities to larval Rainbow trout of representative compounds detected 

in Great Lake fish. Bull. Env. Contam. Toxicol. 46(2):173-178. 

Ewell WS, Gorsuch JW, Kringle RO, Robillard KA, and Spiegel RC. 1986. Simultaneous evolution 

of the acute effects of chemicals on seven aquatic species. Environ. Toxicol. Chem. 5:831-840. 

Platz RD, and Nabholz JV. 1990. Generic environmental hazard assessment of aliphatic amines. 

Washington, DC: Environmental Effects Branch, Health and Environmental Review Division (TS796), Office of Toxic Substances, United States Environmental Protection Agency. Unpublished 

manuscript. 

SIAR. 2005. SIDS Initial Assessment Report. SIAR for the 11th SIAM. N,N-Dimethyol 

dodecyamine. Sponsor country: Germany. [SIDS] 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 
SAR Aliphatic Amines 11/2007 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured, and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.5119 (log Kow) - 0.7278 

The LC50 is in millimoles per liter (mM/L); N = 44 + 15; and the Coefficient of Determination (R2

) 

= 0.554. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Daphnia 48-h LC50

y = -0.5119x - 0.7278

R2

 = 0.5405

n = 43 + 16

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

For aliphatic amines with log Kow values greater than 5.0, a test duration of greater than 48 hours 

may be required for proper expression of toxicity. Also, if the acute toxicity value obtained by the 

use of this equation exceeds the water solubility of the compound (measured or estimated), 

significant mortalities would not be expected in a saturated solution during an exposure period of 

48 hours. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

CBI CBI 773 -7.6 -2.4 1.6 -2.68 P95-____

CBI CBI 144 -0.8 -2.2 1760 1.09 P90-____

111-42-2 Diethanolamine 105 -1.5 -1.7 -1.43 55 -0.28 Hansch & Leo, 1985 Le Blanc, 1980

111-42-2 Diethanolamine 105 -1.5 -1.7 -1.43 131 0.10 Hansch & Leo, 1985 Cowgill et al., 1985

107-15-3 Ethylenediamine 60 -1.2 -1.6 -2.04 26.5 -0.35 Hansch et al., 1995 Van Leeuwen et al., 1985

CBI CBI 317 -3.2 -1.2 1.7 -2.27 P95-____

74-89-5 Methylamine 31 -0.7 -0.64 -0.57 280 0.96 Hansch & Leo, 1985 Kuhn et al., 1989

CBI CBI 249 -0.25 -0.6 10.5 -1.38 P95-____

124-40-3 Dimethylamine 45 -0.51 -0.17 -0.38 50 0.05 Hansch & Leo, 1985 Van Leeuwen et al., 1985

CBI CBI 163 0.4 0.05 450 0.44 P03-____

CBI CBI 135 0.2 0.15 230 0.23 P91-____

CBI CBI 3.3 -0.47 0.2 117 1.55 Unknown CBI

CBI CBI 205 MF 0.2 51 -0.60 P96-____

CBI CBI 262 0.1 0.35 90 -0.46 P91-____

CBI CBI 143 1.1 0.4 42 -0.53 P91-____

CBI CBI 238 0 0.41 77 -0.49 P91-____

109-89-7 Diethylamine 73 0.54 0.81 0.58 56 -0.12 Hansch & Leo, 1985 Van Leeuwen et al., 1985

CBI CBI 154 0.37 0.95 46 -0.52 P94-____

54-11-5

(s)-3-Methyl-2-pyrrolidinyl 

pyridine nicotine 162 1.3 1 1.17 0.2 -2.91 Hansch & Leo, 1985 Smith, 1988

CBI CBI 157 1 1.2 4.3 -1.56 P83-____

CBI CBI 438 MF 2.2 1.18 -2.57 P87-____

CBI CBI 198 2.7 2.4 3.8 -1.72 P85-____

CBI CBI 198 2.7 2.4 4.51 -1.64 P85-____

CBI CBI 494 1.2 2.6 5.8 7.72 -1.81 HPLC P92-____

CBI CBI 173 1.3 2.7 15 -1.06 P88-____

CBI CBI 360 2.8 0.3 -3.08 8(e)-_____

CBI CBI 212 2.4 2.9 21 -1.00 P93-____

CBI CBI 200 1.9 3.1 10 -1.30 P89-____

54739-18-3 Fluvoxamine 318 3.1 0.84 -2.58 Henry et al., 2004

59729-33-8 Citalopram 324 3.7 3.9 -1.92 Henry et al., 2004

CBI CBI 278 4.3 3.8 3.17 5.2 -1.73 P00-____

54739-18-3 Paroxetine 329 4 0.58 -2.75 Henry et al., 2004

29873-30-1 N-Decylthioethylamine 217 4.9 4.4 0.045 -3.68 8(e)-3588

29873-30-1 N-Decylthioethylamine 217 4.9 4.4 0.034 -3.80 8(e)-3587

CBI CBI 217 4.9 4.4 3.7 0.03 -3.86 Unknown P85-____

CBI CBI 217 4.9 4.4 3.7 0.05 -3.64 Unknown P85-____

CBI CBI 217 4.9 4.4 3.7 0.03 -3.86 Unknown P96-____

CBI CBI 228 4.9 4.4 7.5 -1.48 P94-____

CBI CBI 253 4.9 4.4 0.033 -3.88 P85-____

CBI CBI 253 4.9 4.4 0.018 -4.15 P96-____

36362-09-1

2-(Decyl thio)-ethanamine 

hydrochloride 254 4.9 4.4 0.033 -3.89 8(e)-3307

54910-89-3 Fluoxetine 309 4.7 0.51 -2.78 Henry et al., 2004

CBI CBI 411 6.8 4.7 0.17 -3.38 P02-____

SAR Data Not Included in Regression Equation:

CBI CBI 341 3.7 4.4 4.4 * * Unknown P03-____

NK

Hydrogenated 

cocoamidopropyldiethylami

ne-N-oxide 343 3 5.1 *0.96 *-2.55 8(e)-14655

79617-96-2 Sertraline 306 5.3 *0.12 *-3.41 Henry et al., 2004

112-18-5 Dimethyl dodecyl amine 213 5.5 5.4 *0.083 *-3.41 SIDS, 1998

CBI CBI 295 MF 5.7 3.8 *0.012 *-4.39 HPLC P00-____

CBI CBI 295 MF 5.7 3.8 *0.51 *-2.76 HPLC P00-____

CBI CBI 316 5.7 5.7 4.9 *8.88 *-1.55 PMN est. P91-____

CBI CBI 323 5.6 5.7 *27 *-1.08 P95-____

CBI CBI 377 8.4 7.1 *0.065 *-3.76 P00-____

CBI CBI 439 5.7 7.5 *0.032 *-4.14 P97-____

CBI CBI 469 7.9 7.5 *0.23 *-3.31 P90-____

CBI CBI 614 11 7.5 *0.13 *-3.67 P90-____

CBI CBI 494 8.6 8.1 0.79 *-2.80 P05-____

CBI CBI 423 8.7 9.1 *0.04 *-4.02 P00-____

CBI CBI 565 14 13 *0.97 *-2.77 P91-____

CBI CBI 676 11 13 *0.55 *-3.09 P91-____

Data Not Included in SAR:

CBI CBI 189 0.52 0.86 270 0.15 P-05-____

* indicates no effects at saturation

REFERENCES: 

Cowgill UM, Takahashi IT, and Applegath SL. 1985. A comparison of the effect of four benchmark 

chemicals on Daphnia magna and Ceriodaphnia dubia/ affinis tested at two different 

temperatures. [A summary of studies also listed in the ‘Reference’ section.] 

Ewell WS, Gorsuch JW, Kringle RO, Robillard KA, and Spiegel RC. 1986. Simultaneous evolution 

of the acute effects of chemicals on seven aquatic species. Environ. Toxicol. Chem. 5:831-840. 
Gersich FM, Millazzo DP, and Voos-Esquivel C. 1988. An invertebrate life-cycle study of the 

toxicity of Daphnia magna Straus. Mammalian and Environmental Toxicology Research 

Laboratory. Dow Chemical Company. Study ID: ES-DR-0065-5425-6. [A summary of studies also 

listed in the ‘Reference’ section.] 

Henry et al., 2004. Acute and chronic toxicity of five selective serotonin reuptake inhibitors to 

Ceriodaphnia dubia. Env Tox & Chem 23:2229-2233. 

 

LeBlanc GA. 1980. Acute Toxicity of priority pollutants to water flea (Daphnia magna). Bulletin of 

Environmental Contamination and Toxicology 24:684-691. [A summary of studies also listed in 

the ‘Reference’ section.] 

Lilius et al., 1995. Toxicity comparison of D. magna and D. pulex. Env Tox & Chem 14:2085-

2088. 

Platz RD, and Nabholz JV. 1990. Generic environmental hazard assessment of aliphatic amines. 

Washington, DC: Environmental Effects Branch, Health and Environmental Review Division (TS796), Office of Toxic Substances, United States Environmental Protection Agency. Unpublished 

manuscript. 

Smith SB, Perry CM. 1988. Toxicity of six heterocyclic nitrogen compounds to Daphnia pulex. 

Bull. Environ. Contam. Toxicol. 41(4):604-608. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

Van Leeuwen CJ, MASS-Diepeveen JL, Niebeek G, Vergouw WHA, Griffioen PS, and Luijken 

MW. 1985. Aquatic toxicological aspects of dithiocarbamates and related compounds. I. Shortterm toxicity tests. Aquatic Toxicology 7:145-164. [A summary of studies also listed in the 

‘Reference’ section.] 
SAR Aliphatic Amines 8/2008 

GREEN ALGAE 96-h EC50

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured, and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.3708 (log Kow) -1.3744 

The EC50 is in millimoles per liter (mM/L); N = 49 + 10; and the Coefficient of Determination (R2

) 

= 0.306. To convert the EC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Algal 96-h EC50

y = -0.3708x - 1.3744

R2

 = 0.306

n = 49 + 10

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 7, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

CBI CBI 773 -7.6 -2.4 0.02 -4.59 P95-____

107-15-3 Ethylenediamine 60 -1.2 -1.6 -2.04 61 0.01 Hansch et al., 1995 Van Leeuwen et al., 1985

CBI CBI 132 -0.7 -1.5 27 -0.69 P94-____

CBI CBI 317 -3.2 -1.2 0.05 -3.80 P95-____

CBI CBI 329 -0.85 2.2 -2.17 P94-____

CBI CBI 89 -0.6 -0.74 480 0.73 P91-____

CBI CBI 249 -0.25 -0.6 6.2 -1.60 P95-____

CBI CBI 249 -0.25 -0.6 7.3 -1.53 P95-_____

110-91-8 Morpholine 87 -0.72 -0.56 -0.86 28 -0.49 Hansch & Leo, 1985 Calamari et al., 1980

124-40-3 Dimethylamine 45 -0.52 -0.17 -0.38 30 -0.18 Hansch & Leo, 1985 Van Leeuwen et al., 1985

124-40-3 Dimethylamine 45 -0.52 -0.17 -0.38 9 -0.70 Hansch & Leo, 1985 Calamari et al., 1980

CBI CBI 163 0.4 0.05 0.27 -2.78 P03-____

CBI CBI 135 0.2 0.15 36 -0.57 P91-____

CBI CBI 143 1.1 0.4 16 -0.95 P91-____

CBI CBI 238 0 0.41 38 -0.80 P91-____

CBI CBI 185 0.64 0.71 -2.42 8(e)-____

75-64-9 tert-Butylamine 73 0.57 0.72 0.4 16 -0.66 Hansch & Leo, 1985 Calamari et al., 1980

13952-84-6 (+-)-sec-Butylamine 73 0.74 0.76 0.74 275 0.58 Hansch & Leo, 1985 8(e)-14540

109-89-7 Diethylamine 73 0.54 0.81 0.58 56 -0.12 Hansch & Leo, 1985 Van Leeuwen et al., 1985

109-89-7 Diethylamine 73 0.54 0.81 0.58 20 -0.56 Hansch & Leo, 1985 Calamari et al., 1980

108-91-8 Cyclohexylamine 99 1.4 1.6 1.49 20 -0.69 Hansch et al., 1995 Calamari et al., 1980

108-18-9 Diisopropylamine 101 1.1 1.6 1.4 20 -0.70 Hansch et al., 1995 Calamari et al., 1980

CBI CBI 438 MF 2.2 0.21 -3.32 P87-____

98-94-2 Dimethylcyclohexylamine 127 2.1 2.3 0.31 -2.61 8(e)-14542

CBI CBI 161 2.7 2.4 1.04 -2.19 P85-____

CBI CBI 198 2.7 2.4 1 -2.30 P85-____

CBI CBI 592 6.5 2.5 0.14 -3.63 P88-____

CBI CBI 238 MF 2.6 4 -1.77 P91-____

CBI CBI 173 1.3 2.7 1.8 -1.98 P88-____

111-86-4 Octylamine 129 3 2.8 2.9 0.12 -3.03 Sangster, 1993 8(e)-14541

111-86-4 Octylamine 129 3 2.8 2.9 0.22 -2.77 Sangster, 1993 U.S.EPA, 1990 (ERL-D)

111-92-2 Dibutylamine 129 2.7 2.8 2.8 19 -0.83 Hansch & Leo, 1985 Calamari et al., 1980

CBI CBI 360 2.8 0.114 -3.50 8(e)-____

102-06-7 N,N'-Diphenyl-guanidine 211 MF 2.9 2.6 -1.91 8(e)-13109

CBI CBI 212 2.4 2.9 0.25 -2.93 P93-____

CBI CBI 487 3.4 3 28 -1.24 P02-____

CBI CBI 200 1.9 3.1 2.9 -1.84 P89-____

49745-95-1 Dobutamine hydrochloride 338 2.5 3.5 0.76 -2.65 8(e)-15346

CBI CBI 278 4.3 3.8 3.17 0.3 -2.97 Unknown P00-____

CBI CBI 228 4.9 4.4 0.06 -3.58 P94-____

CBI CBI 253 4.9 4.4 0.03 -3.93 P85-____

CBI CBI 341 3.7 4.4 4.4 0.14 -3.39 Unknown P03-____

CBI CBI 300 3.8 4.5 0.02 -4.18 P91-____

CBI CBI 411 6.8 4.7 0.1 -3.61 P02-____

CBI CBI 639 3.5 5.2 37 -1.24 P96-____

CBI CBI 940 2.4 5.2 0.33 -3.45 P05-____

112-18-5 Dimethyl dodecyl amine 213 5.5 5.4 0.007 -4.48 SIDS, 1998

CBI CBI 316 5.7 5.7 4.9 0.038 -3.92 PMN est. P91-____

CBI CBI 323 5.6 5.7 0.01 -4.51 P95-____

SAR Data Not Included in Regression Equation:

CBI CBI 377 8.4 7.1 *0.091 *-3.62 P00-____

CBI CBI 439 5.7 7.5 *0.052 *-3.93 P97-____

CBI CBI 469 7.9 7.5 *0.006 *-4.89 P90-____

CBI CBI 614 11 7.5 *0.23 *-3.43 P90-____

CBI CBI 328 7.1 8.1 *0.13 *-3.4 P86-____

CBI CBI 582 ` 8.2 * P90-____

CBI CBI 423 8.7 9.1 *0.035 *-4.08 P00-____

CBI CBI 676 11 13 *1.7 *-2.6 P91-____

CBI CBI 737 MF 14 * P89-____

CBI CBI 1066 16 14 *0.66 *-3.21 P98-____

Data Not Included in SAR:

CBI CBI 189 0.52 0.86 18 -1.02 P05-____

CBI CBI 737 MF 14 >10 >-1.87 CBI

* indicates no effects at saturation

REFERENCES: 

Calamari D, DaGasso R, Galassi S, Provini A, and Vighi M. 1980. Biodegradation and toxicity of 

selected amines on aquatic organisms. Chemosphere 9:753-762. [A summary of studies also 

listed in the ‘Reference’ section.] 

Platz RD, and Nabholz JV. 1990. Generic environmental hazard assessment of aliphatic amines. 

Washington, DC: Environmental Effects Branch, Health and Environmental Review Division (TS796), Office of Toxic Substances, United States Environmental Protection Agency. Unpublished 

manuscript. 
U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

Van Leeuwen CJ, Maas-Diepeveen JL, Niebeek G, Vergouw WHA, Griffioen PS, and Luijken 

MW. 1985. Aquatic toxicological aspects of dithiocarbamates and related compounds. I. Shortterm toxicity tests. Aquatic Toxicology 7:145-164. [A summary of studies also listed in the 

‘Reference’ section.] 
SAR Aliphatic Amines 11/2007 

FISH ChV 

ESTIMATED TOXICITY: 

The fish chronic values (ChV) used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.5648 (log Kow) - 1.3894 

The ChV is in millimoles per liter (mM/L); N = 3; and the Coefficient of Determination (R2

) = 

0.9979. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Fish ChV

y = -0.5648x - 1.3894

R2

 = 0.9979

n = 3

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

54-11-5

(s)-3-Methyl-2-pyrrolidinyl 

pyridine nicotine 162 1.3 1 1.17 1.8 -1.95 Hansch & Leo, 1985 Passino-Reader, 1995

CBI CBI 253 4.9 4.4 0.03 -3.93 P85-____(Analogue),P96-____

36362-09-1

2-(Decyl thiol) ethyl amine 

hydrochloride 253 4.9 4.4 0.038 -3.82 8(e)-3305

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Passino-Reader DR, Berlin WH, and Hickey JP. 1995. Chronic bioassays of Rainbow trout fry 

with compounds representative of contaminants in Great Lakes fish. J. Great Lakes Res. 21:373-

383. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W.
SAR Aliphatic Amines 11/2007 

DAPHNID ChV 

ESTIMATED TOXICITY: 

The daphnid chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.0977 (log Kow) - 3.7304 

The ChV is in millimoles per liter (mM/L); N =3; and the Coefficient of Determination (R2

) = 

0.9538. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Daphnia ChV

y = -0.0977x - 3.7304

R2

 = 0.9538

n = 3 

-6.00

-4.00

-2.00

0.00

2.00

4.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

CBI CBI 326 MF 5.4 0.018 -4.26 8(e)-____

CBI CBI 253 4.9 4.4 0.018 -4.15 P85-____

CBI CBI 253 4.9 4.4 0.017 -4.17 P96-____

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

36362-09-1

2-(Decyl thiol) ethyl amine 

hydrochloride 253 4.9 4.4

0.013-

0.0248 -4.29 to -4.01 8(e)-3307

* indicates no effects at saturation

REFERENCES: 

Platz RD, and Nabholz JV. 1990. Generic environmental hazard assessment of aliphatic amines. 

Washington, DC: Environmental Effects Branch, Health and Environmental Review Division (TS796), Office of Toxic Substances, United States Environmental Protection Agency. Unpublished 

manuscript. [A summary of studies also listed in the ‘Reference’ section.] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W.
SAR Aliphatic Amines 11/2007 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.4862 (log Kow) - 1.5487 

The ChV is in millimoles per liter (mM/L); N = 32 + 7; and the Coefficient of Determination (R2

) = 

0.5639. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Algal ChV

y = -0.4862x - 1.5487

R2

 = 0.5639

n = 32 + 7

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines with log Kow values less than or 

equal to 7.0 and molecular weights less than 1000. 

LIMITATIONS: 

If the log Kow value is greater than 7.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

CBI CBI 132 -0.7 -1.5 16.7 -0.90 P94-____

CBI CBI 329 -0.85 1.6 -2.31 P94-____

CBI CBI 89 -0.6 -0.74 140 0.20 P91-____

CBI CBI 249 -0.25 -0.6 1.8 -2.14 P95-____

110-91-8 Morpholine 87 -0.72 -0.56 -0.86 10 -0.94 Hansch & Leo, 1985 Calamari et al., 1980

124-40-3 Dimethylamine 45 -0.52 -0.17 -0.38 2 -1.35 Hansch & Leo, 1985 Calamari et al., 1980

CBI CBI 163 0.48 0.05 0.01 -4.21 P03-____

CBI CBI 135 0.2 0.15 15 -0.95 P91-____

CBI CBI 205 MF 0.2 5 -1.61 P96-____

CBI CBI 143 1.1 0.4 9 -1.20 P91-____

CBI CBI 238 0 0.41 28 -0.93 P91-____

CBI CBI 185 0.64 0.4 -2.67 8(e)-____

75-64-9 tert-Butylamine 73 0.57 0.72 0.4 2 -1.56 Hansch & Leo, 1985 Calamari et al., 1980

109-89-7 Diethylamine 73 0.54 0.81 0.58 2 -1.56 Hansch & Leo, 1985 Calamari et al., 1980

108-91-8 Cyclohexylamine 99 1.4 1.6 1.49 5 -1.30 Hansch & Leo, 1985 Calamari et al., 1980

108-18-9 Diisopropylamine 101 1.1 1.64 1.4 5 -1.31 Hansch et al., 1995 Calamari et al., 1980

CBI CBI 438 MF 2.2 0.042 -4.02 P87-____

111-92-2 Dibutylamine 129 2.7 2.8 2.83 2.5 -1.71 Hansch & Leo, 1985 Calamari et al., 1980

111-86-4 Octylamine 129 3 2.8 2.9 0.65 -2.30 Sangster, 1993 Calamari et al., 1980

CBI CBI 212 2.4 2.9 0.24 -2.95 P93-____

CBI CBI 487 3.4 3 4.5 -2.03 P02-____

CBI CBI 200 1.93 3.1 1.6 -2.10 P89-____

CBI CBI 278 4.3 3.8 3.17 0.22 -3.10 Unknown P00-____

CBI CBI 228 4.9 4.4 0.013 -4.24 P94-____

CBI CBI 253 4.9 4.4 0.009 -4.45 P85-____

CBI CBI 341 3.7 4.4 4.4 0.035 -3.99 HPLC P03-____

CBI CBI 300 3.8 4.5 0.017 -4.25 P91-____

CBI CBI 411 6.8 4.7 0.07 -3.77 P02-____

CBI CBI 639 3.5 -1.6 4 -2.20 P96-____

CBI CBI 940 2.4 5.2 0.18 -3.72 P05-____

CBI CBI 316 5.7 5.7 4.9 0.005 -4.80 PMN est. P91-____

CBI CBI 323 5.6 5.7 0.002 -5.21 P95-____

SAR Data Not Included in Regression Equation:

CBI CBI 377 8.4 7.1 *0.054 *-3.84 P00-____

CBI CBI 439 5.7 7.5 *0.01 *-4.64 P97-____

CBI CBI 469 7.9 7.5 *0.002 *-5.37 P90-____

CBI CBI 614 11 7.5 *0.1 *-3.79 P90-____

CBI CBI 423 8.7 9.1 *0.009 *-4.67 P00-____

CBI CBI 676 11 13 *0.44 *-3.19 P91-____

CBI CBI 1066 16 14 *0.47 *-3.36 P98-____

Data Not Included in SAR:

CBI CBI 189 0.52 0.86 4.4 -1.63 P05-____

* indicates no effects at saturation

REFERENCES: 

Calamari D, DaGasso R, Galassi S, Provini A, and Vighi M. 1980. Biodegradation and toxicity of 

selected amines on aquatic organisms. Chemosphere 9:753-762. 

Platz RD, and Nabholz JV. 1990. Generic environmental hazard assessment of aliphatic amines. 

Washington, DC: Environmental Effects Branch, Health and Environmental Review Division (TS796), Office of Toxic Substances, United States Environmental Protection Agency. Unpublished 

manuscript. [A summary of studies also listed in the ‘Reference’ section.] 

U.S. Environmental Protection Agency (USEPA). 1989. Report on alga toxicity tests on selected 

OTS chemicals. Unpublished preliminary draft. Corvallis Environmental Research Laboratory. 

Corvallis, OR: United States Environmental Protection Agency. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W.
SAR Aliphatic Amines 11/2007 

FISH (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

No adequate data were available for the aliphatic amines SAR fish (SW) acute endpoint. 

Predictions for this endpoint are based on the aliphatic amines SAR for the freshwater fish 96-h 

LC50 endpoint. The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.5978 (log Kow) + 0.4684 

The EC50 is in millimoles per liter (mM/L). To convert the LC50 from mM/L to mg/L, multiply by 

the molecular weight of the compound. 

Maximum Kow: 6.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Fish (SW) 96-h LC50

F96 Aliphatic Amines SAR

Equation

y = -0.5978x + 0.4684

-6

-4

-2

0

2

4

6

-5.0 -4.0 -3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0

Log Kow (EPI)

Log Fish (SW) 96-h LC5

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 6.0, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

96-h LC50 

(mg/L)

Log Fish 

(SW) 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Fish (SW) 96-h 

LC50)

CBI CBI 455 3.4 2 17 -1.43 P93-____

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 
SAR Aliphatic Amines 11/2007 

MYSID SHRIMP (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

No adequate data were available for the aliphatic amines SAR mysid (SW) EC50 endpoint. 

Predictions for this endpoint are based on the aliphatic amines SAR for the freshwater daphnid 

48-h endpoint. The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.5224 (log Kow) - 0.7287 

The EC50 is in millimoles per liter (mM/L). To convert the EC50 from mM/L to mg/L, multiply by 

the molecular weight of the compound. 

Maximum Kow: 6.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Mysid 48-h EC50

D48 Aliphatic Amines SAR

Equation

y = -0.5224x - 0.7287

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid 48-h EC50 (mmol/

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 6, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Mysid 48-h 

LC50 

(mg/L)

Log Mysid 48-

h LC50 

(mmol/L) Reference (Meas. Kow) Reference (Mysid 48-h LC50)

CBI CBI 455 3.4 2 2.6 -2.24 P93-____

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 
SAR Aliphatic Amines 11/2007 

GREEN ALGAE (SW) 96-h EC50 

ESTIMATED TOXICITY: 

No adequate data were available for the aliphatic amines SAR green algae (SW) EC50 endpoint. 

Predictions for this endpoint are based on the aliphatic amines SAR for the freshwater green 

algae 96-h endpoint. The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.3725 (log Kow) - 1.3828 

The EC50 is in millimoles per liter (mM/L). To convert the EC50 from mM/L to mg/L, multiply by 

the molecular weight of the compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Algal (SW) 96-h EC50

GA96 Aliphatic Amines SAR

Equation

y = -0.3725x - 1.3828

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal (SW) 96-h EC

5

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 7.0, or if the compound is solid and the EC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal (SW) 

96-h EC50 

(mg/L)

Log Algal 

(SW) 96-h 

EC50 

(mmol/L) Reference (Meas. Kow)

Reference (Algal (SW) 96-h 

EC50)

CBI CBI 455 3.4 2 0.5 -2.96 P93-____

141-43-5 Monoethanolamine 61 -1.3 -1.6 -1.31 80 0.12 Hansch C. et al., 1995 Roseth S. et al., 1996

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Roseth S, Edvardsson T, Stenersen J. 1996. Comparison of acute toxicity of process chemicals 

used in the oil refinery. Toxicol. Chem. 15:1211. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 
SAR Aliphatic Amines 11/2007 

FISH (SW) ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the aliphatic amines SAR fish (SW) chronic value (ChV) 

endpoint. Predictions for this endpoint are based on the aliphatic amines SAR for the freshwater 

fish ChV endpoint. The SAR equation used to estimate toxicity is: 

Log 96-h ChV (mmol/L) = -0.5648 (log Kow) – 1.3894 

The Chv is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Fish(SW) ChV

FChV Aliphatic Amines SAR

Equation

y = -0.5648x - 1.3894

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

REFERENCES: 
SAR Aliphatic Amines 11/2007 

MYSID SHRIMP (SW) ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the aliphatic amines SAR mysid (SW) chronic value (ChV) 

endpoint. Predictions for this endpoint are based on the aliphatic amines SAR for the freshwater 

daphnid ChV endpoint. The SAR equation used to estimate toxicity is: 

Log 96-h ChV (mmol/L) = -0.0977 (log Kow) – 3.7304 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Mysid ChV

DChV Aliphatic Amines SAR

Equation

y = -0.0977x - 3.7304

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid (SW) ChV (mmol/

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

REFERENCES:
SAR Aliphatic Amines 11/2007 

GREEN ALGAE (SW) ChV 

No adequate data were available for the aliphatic amines SAR green algae (SW) chronic value 

(ChV) endpoint. Predictions for this endpoint are based on the aliphatic amines SAR for the 

freshwater green algae ChV endpoint. The SAR equation used to estimate toxicity is: 

Log 96-h ChV (mmol/L) = -0.4731 (log Kow) – 1.597 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Algal (SW) ChV

GAChV Aliphatic Amines SAR

Equation

y = -0.4731x - 1.597

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal (SW) ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 7, or if the compound is solid and the ChV exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

CLogP 

Kow

SRC 

log 

Kow

Meas. 

log Kow

Algal (SW) 

ChV (mg/L)

Log Algal 

(SW) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Algal (SW) ChV)

CBI CBI 455 3.4 2 0.37 -3.09 P93-____

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data
SAR Alkoxy Silanes 11/2007 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.4507 (log Kow) - 0.7837 

The LC50 is in millimoles per liter (mM/L); N = 3 + 2; and the Coefficient of Determination (R2

) = 

0.9542. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Alkoxy Silanes, Fish 96-h LC50

y = -0.4507x - 0.7837

R2

 = 0.9542

n = 3 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for alkoxy silanes. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

CBI CBI 222 MF -1.7 213 -0.02 P90-____

CBI CBI 222 MF -1.7 200 -0.05 P90-____

CBI CBI 263 MF 1.7 13 -1.31 P91-____

CBI CBI 328 MF 1.7 5.4 -1.78 P00-____

SAR Data Not Included in Regression Equation:

CBI CBI 347 MF 6.7 * P93-____

CBI CBI 1067 MF 7.3 * P88-____

Data Not Included in SAR:

CBI CBI 307 MF -0.12 >100 >-0.49 P81-____

CBI CBI 278 MF 0.56 >74 >-0.57 CBI

CBI CBI 189 0.52 0.86 >100 >-0.39 P-05-____

CBI CBI 206 MF 1 >83 >-0.39 P82-____

CBI CBI 197 MF 2.2 >100 >-0.29 P81-____

* indicates no effects at saturation

REFERENCES: 

US EPA Memo, 2003 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 
SAR Alkoxy Silanes 11/2007 

DAPHNID 48-h LC50

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured, and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.1509 (log Kow) – 1.0196 

The LC50 is in millimoles per liter (mM/L); N = 6 + 2; and the Coefficient of Determination (R2

) = 

0.3151. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Alkoxy Silane, Daphnia 48-h LC50

y = -0.1509x - 1.0196

R2

 = 0.3151

n = 6 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for alkoxy silanes. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

CBI CBI 222 MF -1.7 37 -0.78 P90-____

CBI CBI 221 MF 0.2 51 -0.64 P96-____

78-62-6 Dimethyldiethoxysilane 148 MF 1.6 0.61 1.25 -2.07 Hansch C, et al, 1995

May Passino DR, Smith SB, 

1987

CBI CBI 263 MF 1.7 25 -1.02 P91-_____

CBI CBI 197 MF 2.2 7.6 -1.41 P81-____

CBI CBI 228 MF 4.1 8.6 -1.42 P91-____/ P91-____

SAR Data Not Included in Regression Equation:

CBI CBI 347 MF 6.7 * P93-____

CBI CBI 1067 MF 7.3 * P88-____

Data Not Included in SAR:

CBI CBI 278 MF 0.6 >74 >-0.57 CBI

CBI CBI 189 0.52 0.86 270 0.15 P05-____

CBI CBI 328 MF 1.7 >2.0 >-2.21 CBI

CBI CBI 206 MF 1 >83 >-0.39 P82-____

CBI CBI 307 MF -0.12 >100 >-0.49 P81-____

* indicates no effects at saturation

REFERENCES: 

May Passino DR, Smith SB. 1987. Acute bioassays and hazard evaluation of representative 

contaminants detected in Great Lakes fish. Env. Toxicol. Chem. 6:901-907. 

US EPA Memo, 2003 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 
SAR Alkoxy Silanes 11/2007 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured, and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.0714 (log Kow) – 2.2481 

The EC50 is in millimoles per liter (mM/L); N = 3 + 1; and the Coefficient of Determination (R2

) = 

0.4347. To convert the EC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Alkoxy Silanes, Algal 96-h EC50

y = -0.0714x - 2.2481

R2

 = 0.4347

n = 3 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for alkoxy silanes. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

CBI CBI 222 MF -1.7 0.9 -2.39 P90-____

CBI CBI 328 MF 1.7 3.7 -1.95 P00-____

CBI CBI 1440 MF 7.3 1.7 -2.93 P88-____

SAR Data Not Included in Regression Equation:

CBI CBI 347 MF 6.7 * P93-____

Data Not Included in SAR:

CBI CBI 278 MF 0.6 >64 >-0.64 CBI

CBI CBI 189 0.52 0.86 18 -1.02 P05-____

* indicates no effects at saturation

REFERENCES: 

US EPA Memo, 2003 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 
SAR Alkoxy Silanes 6/2008 

FISH ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the alkoxy silanes fish chronic value (ChV) SAR. 

Predictions for this endpoint were estimated using the acute-to-chronic ratio, and were based on 

the acute fish SAR for alkoxysilanes. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.5608 (log Kow) – 1.7837 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Alkoxy Silanes, Fish ChV

y = -0.5608x - 1.7837

n = 0 + 2

-7.00

-5.00

-3.00

-1.00

1.00

3.00

5.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for alkoxysilanes. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

1/10 F96 0 0 -1.78 1/10 F96 Alkoxy Silanes SAR

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Alkoxy Silanes 6/2008 

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the Alkoxysilanes daphnid chronic value SAR endpoint. 

Predictions for this endpoint were estimated using the acute-to-chronic ratio, and were based on 

the acute daphnid SAR for alkoxysilanes. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.4576 (log Kow) – 2.0196 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Alkoxy Silanes, Daphnia ChV

y = -0.4576x - 2.0196

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for alkoxysilanes. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

1/10 D48 0 0 -2.02 1/10 D48 Alkoxy Silanes SAR

Kow Limit 8 8 -5.68 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

CBI CBI 222 MF -1.7 >1.0 -2.35 P90-____

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 
SAR Alkoxy Silanes 11/2007 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.1538 (log Kow) – 1.6957 

The ChV is in millimoles per liter (mM/L); N = 7; and the Coefficient of Determination (R2

) = 

0.5215. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Alkoxy Silanes, Algal ChV

y = -0.1538x - 1.6957

R2

 = 0.5215

n = 7

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for alkoxy silanes. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

CBI CBI 221 MF 0.2 5 -1.65 P96-____

CBI CBI 328 MF 1.7 2.5 -2.12 P00-____

CBI CBI 347 MF 6.7 0.2 -3.24 P93-____

CBI CBI 347 MF 6.7 0.57 -2.78 P93-____

CBI CBI 347 MF 6.7 1.8 -2.29 P93-____

CBI CBI 347 MF 6.7 2.9 -2.08 P93-____

CBI CBI 1440 MF 7.3 0.8 -3.26 P88-____

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

CBI CBI 222 MF -1.7 <1.0 <-2.35 P90-____

CBI CBI 180 MF -1.7 0.04 -3.65 P92-____

CBI CBI 278 MF 0.56 >64 >-0.64 CBI

CBI CBI 189 0.52 0.86 4.4 -1.63 P05-____

* indicates no effects at saturation

REFERENCES: 

U.S. EPA Memo, 2003 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 
SAR Amides 8/2008 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.7909 (log Kow) + 0.6916 

The LC50 is in millimoles per liter (mM/L); N = 6 + 6; and the Coefficient of Determination (R2

) = 

0.9275. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Amides, Fish 96-h LC50

y = -0.7909x + 0.6916

R2

 = 0.9275

n = 6 + 6

-6.0

-4.0

-2.0

0.0

2.0

4.0

6.0

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for amides. 

LIMITATIONS: 

No limitations known at this time. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

CBI CBI 177 0.76 1 0.7 290 0.21 P94-0638 analog P94-_____

607-00-1 N,N-Diphenylformamide 197 MF 1.9 26.3 -0.87 DUL

607-00-1 N,N-Diphenylformamide 197 MF 1.9 35.1 -0.75 DUL

180982-91-6; 1Mixture of acetamide, 2-hyd 519 2.6 2.9 2.9 -2.25 8(e) - 14829

CBI CBI 603 4.6 1.3 -2.67 P99-____

CBI CBI 400 5.3 4.9 0.3 -3.12 8(e) - ____

CBI CBI 557 3.2 7.3 4.8 * * P91-____ analog 5 P91-____

CBI CBI 571 3.7 7.8 6.8 * * P91-____ analog 4 P91-____

000000-00-0

N-ethyl-6-

trifluoromethytetradecafluo

ro-1-heptanesulfonamide 

and isomers 527 4.2 7.8 0.189 -3.45 8(e) - 4438

CBI CBI 606 3.5 8 2.1 * * P90-____ P90-____

CBI CBI 527 4 8.5 * * 8(e) - ____

CBI CBI 527 4 8.5 34 -1.19 8(e) -____

* indicates no effects at saturation

SAR data not Included in regression equation:

Data not used in SAR:

REFERENCES: 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990 Acute toxicities of 

organic chemicals to Fathead minnows (Pimephales promelas). Superior, WI: Center for Lake 

Superior Environmental Studies, University of Wisconsin-Superior. Volume 1-5. [note: the five 

volumes have different author sequence & publication years; DUL] 

Tomlin, C.D.S. (Editor). 1997. The pesticide manual. 11th edition. The British Crop Protection 

Council. Farnham, UK. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 
SAR Amides 8/2008 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured, and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.6409 (log Kow) + 0.1423 

The LC50 is in millimoles per liter (mM/L); N = 3 + 6; and the Coefficient of Determination (R2

) = 

0.7848. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Amides, Daphnid 48-h LC50

y = -0.6409x + 0.1423

R2

 = 0.7848

n = 3 + 6

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnid 48-h 

LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for amides. 

LIMITATIONS: 

No limitations known at this time. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Daphnid 48-

h LC50 

(mg/L)

Log Daphnid 

48-h LC50 

(mmol/L) Reference (Meas. log Kow)

Reference (Daphnid 48-h 

LC50

CBI CBI 177 0.76 1 0.7 120 -0.17 P94-____ P94-____

180982-91-6; Mixture of acetamide, 2-hyd 519 2.6 2.9 2 -2.41 8(e)-14829

CBI CBI 603 4.6 2.2 -2.44 P99-____

CBI CBI 557 3.2 7.3 4.8 * * P91-____; analog 5 P91-____

CBI CBI 571 3.7 7.8 6.8 * * P91-____; analog 4 P91-____

000000-00-0 N-ethyl-6- 527 4.2 7.8 0.06 -3.94 8(e) - 4438

CBI CBI 606 3.5 8 2.1 * * P90-____ P90-____

CBI CBI 527 4 8.5 0.386 -3.14 8(e) - ____

CBI CBI 527 4 8.5 3.2 -2.22 8(e) - ____

CBI CBI 0.04 8(e)-____

SAR Data Not Included in Regression Equation:

Data not used in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 
SAR Amides 8/2008 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured , and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.2786 (log Kow) - 2.1009 

The EC50 is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of Determination (R2

) = 

N/A. To convert the EC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: > 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Amides, Algal 96-hr EC50

y = -0.2786x - 2.1009

n = 2 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0

Log Kow (EPI)

Log Algal 96 hr EC50

 mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for amides. 

LIMITATIONS: 

No limitations known at this time. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. log Kow) Reference (Algal 96-h EC50)

180982-91-6; 

180982-90-5

Mixture of acetamide, 2-

hydroxy-n-[3-

octyloxy)propyl]- and 

acetamide, n-[3-

(decyloxy)propyl]-2-

hydroxy- 519 2.6 2.9 0.64 -2.91 8(e)-14829

CBI CBI 603 4.6 0.25 -3.38 P99-____

CBI CBI 606 3.5 8 2.1 13.6 -1.65 P90-____ P90-____

Geometric Mean 574 4.7 1.30 -2.65

Geometric Mean (8(e)-

14829,P99-____, P90-____)

Zeroed Line 0 0 -2.65

CBI CBI 0.12 8(e)-_____

SAR Data Not Included in Regression Equation:

Data not used in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 
SAR Amides 8/2008 

FISH ChV 

ESTIMATED TOXICITY: 

The fish chronic value (ChV) used to develop this SAR was measured, and the octanol water 

partition coefficient (Kow) was calculated using the computer program, KOWWIN (Version 1.67). 

The SAR equation used to estimate toxicity was developed from the single available data point 

and the slope of the F96 Amides SAR equation, and is: 

Log 96-h EC50 (mmol/L) = -0.7909 (log Kow) – 1.5367 

The ChV is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination (R2

) = 

N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: > 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Amides, Fish ChV

y = -0.7909x - 1.5367

n = 1 + 1

-6.0

-4.0

-2.0

0.0

2.0

4.0

6.0

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for amides. 

LIMITATIONS: 

No limitations known at this time. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. log Kow) Reference (Fish ChV)

619-80-7 4-Nitrobenzamide 166 0 0.56 0.82 1.74 -1.98 DUL

8 8 -7.86

Approximate Value From F96 

Slope

SAR Data Not Included in Regression Equation:

Data not used in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. [DUL] 
SAR Amides 8/2008 

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the amides daphnid chronic value (ChV) SAR. Predictions 

for this endpoint were estimated using the acute-to-chronic ratio and the slope of the D48 amides 

SAR. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.6409 (log Kow) – 1.7374 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: >8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Amides, Daphnid ChV

y = -0.6409x - 1.7374

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnid ChV 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for amides. 

LIMITATIONS: 

No limitations known at this time. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Daphnid 

ChV (mg/L)

Log Daphnid 

ChV (mmol/L) Reference (Meas. log Kow) Reference (Daphnid ChV)

1/10 D48 0 0 -1.74 D48 Amides SAR

8 8 -6.86

Approximate Value From D48 

Slope

SAR Data Not Included in Regression Equation:

Data not used in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Amides 8/2008 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = 0 (log Kow) – 2.7771 

The ChV is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of Determination (R2

) = 

N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Amides, Algal ChV

y = -2.7771

n = 2 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0

Log Kow (EPI)

Log Algal Ch

V

 (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for amides. 

LIMITATIONS: 

No limitations known at this time. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. log Kow) Reference (Algal ChV)

CBI CBI 603 4.6 0.12 -3.70 P99-____

CBI CBI 606 3.5 8 2.1 8.5 -1.85 P90-____ P90-____

Geometric Mean (GM) 604 4 6 1 -2.78 GM Of Available Data

8 8 -2.78

Approximate Value With A 

Slope Of 0

SAR Data Not Included in Regression Equation:

Data not used in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 
SAR Anilines (Aromatic Amines) 7/2008 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured, and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.5206 (log Kow) + 0.2013 

The LC50 is in millimoles per liter (mM/L); N = 58 + 3; and the Coefficient of 

Determination (R2

) = 0.6715. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: >7.8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, Fish 96-h LC50

y = -0.5206x + 0.2013

R2

 = 0.6715

n = 58 + 3

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-5.0 -4.0 -3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for anilines. 

LIMITATIONS: 

Di- and tri-nitroanilines are more toxic than predicted; a fish 96-h LC50 SAR has been 

developed for dinitroanilines. 
2,3,5,6-Tetrachloroaniline is 19 times more toxic than predicted by this SAR. 

Tetrabromoaniline may be more toxic than predicted by this SAR as well. 

N-substituted anilines are less toxic than predicted by this SAR; for these compounds 

use the neutral organics fish 96-h LC50 SAR. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96 hr 

LC50 

(mg/L)

Log Fish 96 

hr LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-hr LC50)

121-57-3 4-Amino-benzenesulfonic ac 173 -0.94 -2.1 -2.16 100.4 -0.24 Okamoto et al, 1991 Greim et al., 1994

5123-63-7 2-(Diethylamino)-benzenesu 251 MF -1.8 -1.6 3400 1.13 Sangster, 1994 Greim et al., 1994

81-16-3 2-Amino-1-naphthalene-sulf 223 0.23 -0.91 -1.16 6000 1.43 Hansch & Leo, 1985 Greim et al., 1994

CBI CBI 498 1.2 -0.9 160 -0.49 P02-____

CBI CBI 242 0.94 -0.79 150 -0.21 P95-____

17584-12-2 3-Amino-5,6-dimethyl-1,2,4- 124 0.11 -0.05 952 0.89 DUL

95-80-7 2,4-Diaminotoluene 122 0.14 0.16 0.14 1420 1.07 Debnath et al., 1992 DUL

88-68-6 Anthranilamide 136 0.35 0.44 0.35 395 0.46 Pomona, 1987 DUL

99-03-6 m-Aminoacetophenone 135 0.86 0.76 0.83 382 0.45 Dunn et al., 1983 DUL

62-53-3 Aniline 93 0.92 1.1 0.9 134 0.16 Hansch & Leo, 1985 DUL

62-53-3 Aniline 93 0.92 1.1 0.9 75.5 -0.09 Hansch & Leo, 1985 DUL

62-53-3 Aniline 93 0.92 1.1 0.9 114 0.09 Hansch & Leo, 1985 DUL

62-53-3 Aniline 93 0.92 1.1 0.9 32 -0.46 Hansch & Leo, 1985 Ewell et al., 1986.

5600-21-5 2-Amino-4-chloro-6-methylp 144 0.83 1.1 147 0.01 DUL

5600-21-5 2-Amino-4-chloro-6-methylp 144 0.83 1.1 136 -0.02 DUL

70-69-9 4'-Aminopropiophenone 149 1.4 1.3 146 -0.01 DUL

371-40-4 4-Fluoroaniline 111 1.4 1.3 1.15 16.9 -0.82 Hansch & Leo, 1985 DUL

1072-97-5 2-Amino-5-bromopyridine 173 1.3 1.4 177 0.01 DUL

100-01-6 p-Nitroaniline 138 1.3 1.5 1.39 125 -0.04 Hansch & Leo, 1985 DUL

106-49-0 4-Toluidine 107 1.4 1.6 1.39 149 0.14 Hansch & Leo, 1985 DUL

106-49-0 4-Toluidine 107 1.4 1.6 1.39 171 0.20 Hansch & Leo, 1985 DUL

95-51-2 2-Chloroaniline 128 1.9 1.7 1.9 5.81 -1.34 Hansch & Leo, 1985 DUL

95-51-2 2-Chloroaniline 128 1.9 1.7 1.9 5.68 -1.35 Hansch & Leo, 1985 DUL

95-51-2 2-Chloroaniline 128 1.9 1.7 1.9 1.9 -1.83 Hansch & Leo, 1985 8e-4156

106-47-8 4-Chloroaniline 128 1.9 1.7 1.83 30.6 -0.62 Sangster, 1994 DUL

106-47-8 4-Chloroaniline 128 1.9 1.7 1.83 32.5 -0.60 Sangster, 1994 Veith & Broderius

95-51-2 2-Chlorobenzeneamine 128 1.9 1.7 1.9 1 -2.11 Hansch & Leo, 1985 8(e)-4156

5922-60-1 2-Amino-5-chorobenzonitrile 153 1.8 1.8 28.6 -0.73 DUL

106-40-1 p-Bromoaniline 172 2.1 2 2.26 47.5 -0.56 Hansch & Leo, 1985 DUL

121-87-9 2-Chloro-4-nitroaniline 173 2.2 2.1 21.5 -0.91 DUL

121-87-9 2-Chloro-4-nitroaniline 173 2.2 2.1 18.9 -0.96 DUL

121-87-9 2-Chloro-4-nitroaniline 173 2.2 2.1 20.2 -0.93 Veith & Broderius

589-16-2 4-Ethylaniline 121 2 2.1 1.96 73 -0.22 Hansch & Leo, 1985 DUL

771-60-8 2,3,4,5,6-Pentafluoroaniline 183 2.2 2.1 37.1 -0.69 DUL

393-39-5 a,a,a-4-Tetrafluoro-o-toluidi 179 2.5 2.2 29.6 -0.78 DUL

2357-47-3 a,a,a,a-Tetrafluoro-m-toluid 179 2.5 2.2 30.1 -0.77 DUL

CBI CBI 236 2.2 2.2 45 -0.72 P92-____

615-65-6 2-Chloro-4-methylaniline 142 2.4 2.3 35.9 -0.60 DUL

95-76-1 3,4-Dichloroanaline 162 2.8 2.4 2.69 7 -1.36 Hansch & Leo, 1985 DUL

95-76-1 3,4-Dichloroanaline 162 2.8 2.4 2.69 8.06 -1.30 Hansch & Leo, 1985 DUL

95-76-1 3,4-Dichloroanaline 162 2.8 2.4 2.69 7.7 -1.32 Hansch & Leo, 1985 DUL

616-86-4 4-Ethyoxy-2-nitroaniline 182 2.4 2.6 26 -0.85 DUL

634-67-3 2,3,4-Trichloroaniline 196 3.6 3 3.33 3.56 -1.74 Sangster, 1994 DUL

2,3,6-Trichloroaniline 196 3.6 3 3.64 -1.73 Veith & Broderius

104-13-2 4-Butylaniline 149 3 3.1 3.05 10.2 -1.16 Martin-Villoore et al., 1986 DUL

1484-26-0 3-Benzyloxyaniline 199 3.2 3.1 9.14 -1.34 DUL

CBI CBI 298 2.8 3.2 0.54 -2.74 P01-____

39905-57-2 4-Hexyloxyaniline 193 3.6 3.6 2.8 -1.84 DUL

39905-57-2 4-Hexyloxyaniline 193 3.6 3.6 3.23 -1.78 DUL

2894-51-1 2-Amino-4'-chlorobenzophe 232 3.9 3.7 2.12 -2.04 DUL

24544-04-5 2,6-Diisopropylaniline 177 3.7 4 14.2 -1.10 DUL

24544-04-5 2,6-Diisopropylaniline 177 3.7 4 16.5 -1.03 DUL

24544-04-5 2,6-Diisopropylaniline 177 3.7 4 15.3 -1.06 Veith & Broderius

3481-20-7 2,3,5,6-Tetrachloroaniline 217 3.6 3.7 4.1 0.27 -2.91 Sangster, 1994 Veith & Broderius

CBI CBI 420 4.3 4 2.4 -2.24 P90-____

16245-79-7 4-Octylaniline 205 5.1 5.1 0.119 -3.24 DUL

37529-30-9 4-Decylaniline 233 6.2 6 0.0625 -3.57 DUL

Mixture of N-Ethyl-6-trifluoro 527 4.2 7.8 0.189 -3.45 8(e)-4438

SAR data not included in Regression Equation:

CBI CBI 556 3.6 2.7 * * P97-____

CBI CBI 417 6.7 6.5 > 4.49 * * P88-____ P88-____

CBI CBI 420 10 9.7 >7.38 * * P00-____ P00-____

Data not included in SAR:

1126-34-7 3-Aminobenzenesulfonic ac 195 0.69 -3.9 -3.4 >10,000 >1.71 Sangster, 1994 Greim et al., 1994; inequality

98-40-8 3-(Ethylamino)-4-methyl-be 215 0.25 -0.5 220-460 0.3-10.0 Greim et al., 1994; range

127-68-4 3-Nitrobenzenesulfonic acid 225 1.7 -3.1 -2.16 >500 >0.35 Sangster, 1994 Greim et al., 1994; inequality

104-42-7 4-Dodecylaniline 261 7.2 7 >3200 >1.09 DUL; inequality

3481-20-7 2,3,5,6-Tetrachloroaniline 231 4.3 3.7 4.1 0.27 -2.93 Sangster, 1994 DUL

*no effects at saturation
REFERENCES: 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990 Acute 

toxicities of organic chemicals to Fathead minnows (Pimephales promelas). Superior,WI: 

Center for Lake Superior Environmental Studies, University of Wisconsin-Superior. 

Volume 1-5. [note: the five volumes have different author sequence & publication years; 

DUL] 

Ewell WS, Gorsuch JW, Kringle RO, Robillard KA, and Spiegel RC. 1986. Simultaneous 

evolution of the acute effects of chemicals on seven aquatic species. Environ. Toxicol. 

Chem. 5:831-840. 

Greim H, Ahlers J, Bias R, Broecker B, Hollander H, Gelbke HP, Klimisch HJ, 

Mangelsdorf I, Paetz A, Schong N, Stropp G, Vogel R, Weber C, Ziegler-Skulakakis K, 

Bayer E. 1994.Toxicity and ecotoxicity of sulfonic acids: Structure-activity relationship. 

Chemosphere. 28(12):2203-2236. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity 

data files: University of Wisconsin-Superior (UWS) and ORD Environmental Research 

Laboratory, Duluth, MN (ERL-D) research team. Computer printout from Environmental 

Effects Branch, HERD, U.S. EPA, Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Veith GD and Broderius SJ. 1987. Structure-toxicity relationships for industrial 

chemicals causing type (II) narcosis syndrome. In: Kaiser KLE (ed.). QSAR in 

Environmental Toxicology-II. Boston, MA: D. Reidel Pub. Co., pp. 385-391. 
SAR Anilines (Aromatic Amines ) 7/2008 

FISH 14-day LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 14-day LC50 values used to develop this SAR were measured, and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 14-d LC50 (mmol/L) = -1.0803 log Kow + 1.1904 

The LC50 is in millimoles per liter (mM/L); N = 17 + 0; and the Coefficient of 

Determination (R2

) = 0.7564. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: >3.7 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, Fish 14-d LC50

y = -1.0803x + 1.1904

R2

 = 0.7564

n = 17 + 0

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 14-d LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for anilines. 

LIMITATIONS: 

Di- and tri-nitroanilines are more toxic than predicted. 
2,3,5,6-Tetrachloroaniline is 19 times more toxic than predicted by this SAR. 

Tetrabromoaniline may be more toxic than predicted by this SAR as well. 

N-substituted anilines are less toxic than predicted by this SAR; for these compounds 

use the neutral organics fish 14-d LC50 SAR. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 14-d 

LC50 

(mg/L)

Log Fish 14-

d LC50 

(mmol/L) Reference (Meas. Kow) Reference (Endpoint)

62-53-3 Aniline 93 0.92 1.1 0.9 125 0.13 Hansch & Leo, 1985 Hermans et al., 1984

95-53-4 2-Methylaniline 107 1.4 1.6 1.32 81.3 -0.12 Hansch & Leo, 1985 Hermans et al., 1984

108-44-1 3-Methylaniline 107 1.4 1.6 1.4 36.3 -0.47 Hansch & Leo, 1985 Hermans et al., 1984

106-49-0 4-Methylaniline 107 1.4 1.6 1.39 10.7 -1.00 Hansch & Leo, 1985 Hermans et al., 1984

95-51-2 2-Chloroaniline 128 1.9 1.7 1.9 6.2 -1.31 Hansch & Leo, 1985 Hermans et al., 1984

108-42-9 3-Chloroaniline 128 1.9 1.7 1.88 13.4 -0.98 Hansch & Leo, 1985 Hermans et al., 1984

106-47-8 4-Chloroaniline 128 1.9 1.7 1.83 26 -0.69 Sangster, 1994 Hermans et al., 1984

578-54-1 2-Ethylaniline 121 1.9 2.1 1.74 74.7 -0.21 Hansch & Leo, 1985 Hermans et al., 1984

587-02-0 3-Ethylaniline 121 1.9 2.1 27.1 -0.65 Hermans et al., 1984

589-16-2 4-Ethylaniline 121 2 2.1 1.96 29.1 -0.62 Hansch & Leo, 1985 Hermans et al., 1984

95-82-9 2,5-Dichloroaniline 162 2.7 2.4 2.75 1.65 -1.99 Sangster, 1994 Hermans et al., 1984

554-00-7 2,4-Dichloroaniline 162 2.7 2.4 2.78 6.3 -1.41 Sangster, 1994 Hermans et al., 1984

626-43-7 3,5-Dichloroaniline 162 2.8 2.4 2.9 3.9 -1.62 Hansch & Leo, 1985 Hermans et al., 1984

95-76-1 3,4-Dichloroanaline 162 2.8 2.4 2.69 6.3 -1.41 Hansch & Leo, 1985 Hermans et al., 1984

634-67-3 2,3,4-Trichloroaniline 196 3.6 3 3.33 1.4 -2.15 Sangster, 1994 Hermans et al., 1984

636-30-6 2,4,5-Trichloroaniline 196 3.6 3 3.45 2 -1.99 Sangster, 1994 Hermans et al., 1984

3481-20-7 2,3,5,6-Tetrachloroaniline 231 4.3 3.7 4.1 0.36 -2.81 Sangster, 1994 Hermans et al., 1984

SAR data not included in Regression Equation:

Data not included in SAR:

*no effects at saturation

REFERENCES: 

Hermans J, Leeuwangh P, and Musch A. 1984. Quantitative structure-activity 

relationships and mixture toxicity studies of chloro- and alkylanilines at an acute lethal 

toxicity levels to the guppy, Poecilia reticulata. Ecotoxicology and Environmental Safety 

8: 388-394. 
SAR Anilines (Aromatic Amines) 6/26/2008 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured, and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.1992 (log Kow) - 1.6254 

The LC50 is in millimoles per liter (mM/L); N = 30 + 3; and the Coefficient of 

Determination (R2

) = 0.1773. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: >7.8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, Daphnid 48-h LC50

y = -0.1992x - 1.6254

R2

 = 0.1773

n = 30 + 3

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnid 48-h LC50 (mmol/

APPLICATION: 

This SAR may be used to estimate toxicity for anilines. 

LIMITATIONS: 

Di- and tri-nitroanilines are more toxic than predicted by this SAR; a daphnid 48-h LC50 

SAR has been developed for dinitroanilines. 
Tetrachloro- and tetrabromo-aniline may be 20 times more toxic than predicted by this 

SAR. 

N-substituted anilines are less toxic than predicted by this SAR; for these compounds 

use the daphnid 48-h LC50 SAR for neutral organics. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnid 48-

h LC50 

(mg/L)

Log Daphnid 

48-h LC50 

(mmol/L) Reference (Meas. log Kow)

Reference (Daphnia 48-hr 

LC50)

CBI CBI 498 1.2 -0.9 7.1 -1.85 P02-____

98-40-8 3-(Ethylamino)-4-methyl-be 215 0.25 -0.5 154 -0.14 Greim et al., 1994

591-27-5 m-Aminophenol 109 0.2 0.2 0.21 1.1 -2.00 Hansch et al., 1995 Kuhn et al., 1989

123-30-8 p-Aminophenol 109 0.2 0.2 0.04 0.24 -2.66 Hansch & Leo, 1995 Kuhn et al., 1989

99-92-3 4-Aminoacetophenone 135 0.9 0.8 0.83 5 -1.43 Hansch & Leo, 1995 Kuhn et al., 1989

62-53-3 Aniline 93 0.9 1.1 0.9 0.64 -2.16 Hansch & Leo, 1995 Sloof et al., 1983

62-53-3 Aniline 93 0.9 1.1 0.9 0.1 -2.97 Hansch & Leo, 1995 Canton & Adema, 1978

62-53-3 Aniline 93 0.9 1.1 0.9 0.68 -2.14 Hansch & Leo, 1995 Canton & Adema, 1978

62-53-3 Aniline 93 0.9 1.1 0.9 0.3 -2.49 Hansch & Leo, 1995 Kuhn et al., 1989

95-84-1 2-Amino-4-methoxyphenol 123 1.3 1.1 1.16 3 -1.61 Debnath et al., 1992 Kuhn et al., 1989

104-94-9 p-Methoxyaniline 123 1 1.2 0.95 1.9 -1.81 Hansch & Leo, 1995 Kuhn et al., 1989

62-53-3 Aniline 93 0.92 1.1 0.9 0.21 -2.65 Hansch & Leo, 1985 Ewell et al., 1986.

95-51-2 o-Chloroaniline 128 1.9 1.7 1.9 1.8 -1.85 Hansch & Leo, 1995 Kuhn et al., 1989

108-42-9 m-Chloroaniline 128 1.9 1.7 1.88 0.35 -2.56 Hansch & Leo, 1995 Kuhn et al., 1989

106-47-8 p-Chloroaniline 128 1.9 1.7 1.83 0.31 -2.62 Sangster, 1994 Kuhn et al., 1989

92-87-5 Benzidine 184 1.6 1.9 1.34 0.6 -2.49 Hansch & Leo, 1995 Kuhn et al., 1989

97-50-7 5-Chloro-2,4-dimethoxyanili 188 1.8 1.9 1.62 -2.06 Kuhn et al., 1989

615-36-1 o-Bromoaniline 172 2.1 2 2.11 3 -1.76 Hansch & Leo, 1995 Kuhn et al., 1989

98-16-8 3-Trifluoromethylaniline 161 2.3 2 2.29 2.7 -1.78 Debnath et al., 1992 Kuhn et al., 1989

578-54-1 o-Ethylaniline 121 2.1 2.1 1.74 14 -0.94 Hansch & Leo, 1995 Kuhn et al., 1989

589-16-2 p-Ethylaniline 121 2.1 2.1 1.96 2 -1.78 Hansch & Leo, 1995 Kuhn et al., 1989

CBI CBI 236 2.2 2.2 33 -0.85 P92-____

95-68-1 2,4-Dimethylaniline 121 2.2 2.2 1.68 9.9 -1.09 Hansch et al., 1995 Kuhn et al., 1989

95-74-9 3-Chloro-4-methylaniline 142 2.6 2.3 0.62 -2.36 Kuhn et al., 1989

554-00-7 2,4-Dichloroaniline 162 2.8 2.4 2.78 2.7 -1.78 Sangster, 1994 Kuhn et al., 1989

608-31-1 2,6-Dichloroaniline 162 2.8 2.4 2.76 1.4 -2.06 Sangster, 1994 Kuhn et al., 1989

89-63-4 4-Chloro-2-nitroaniline 173 2.6 2.7 2.72 3.2 -1.73 Debnath et al., 1992 Kuhn et al., 1989

CBI CBI 298 2.8 3.2 11 -1.43 P01-____

CBI CBI 420 4.3 4 1.3 -2.51 P90-____

000000-00-0 Mixture of N-Ethyl-6-trifluoro 527 4.2 7.8 0.06 -3.94 8(e)-8556

SAR data not included in Regression Equation:

CBI CBI 417 6.7 6.5 > 4.49 * * P88-____ P88-____

CBI CBI 420 10 9.7 >7.38 * * P00-____

CBI CBI 556 3.6 2.7 * * P97-____

Data not included in SAR:

1126-34-7 3-Aminobenzenesulfonic ac 195 0.69 -3.9 -3.4 >500 >0.41 Sangster, 1994 Greim et al., 1994; inequality

5123-63-7 2-(Diethylamino)-benzenesu 251 MF -1.8 -1.6 >500 >0.30 Sangster, 1994 Greim et al., 1994; inequality

*indicates no effects at saturation

REFERENCES: 

Canton JH and Adema DMM. 1978. Reproducibility of short-term and reproduction 

toxicity experiments with Daphnia magna and comparison of the sensitivity of Daphnia 

magna with Daphnia pulex and Daphnia cucullata in short-term experiments. 

Hydrobiologia 2: 135-140. 

Greim H, Ahlers J, Bias R, Broecker B, Hollander H, Gelbke HP, Klimisch HJ, 

Mangelsdorf I, Paetz A, Schong N, Stropp G, Vogel R, Weber C, Ziegler-Skulakakis K, 

Bayer E. 1994.Toxicity and ecotoxicity of sulfonic acids: Structure-activity relationship. 

Chemosphere. 28(12):2203-2236. 

Kuhn R, Pattard M, Pernak K-D and Winter A. 1989. Results of the harmful effects of 

selected water pollutants (anilines, phenols, aliphatic compounds) to Daphnia magna. 

Water Research 23: 495-499. 

Sloof W, Canton JH, and Hermens JLM. 1983. Comparison of the susceptibility of 22 

freshwater species to 15 chemical compounds. I. (Sub)Acute toxicity tests. Aquatic 

Toxicology 4: 113-128. 
U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Anilines (Aromatic Amines) 7/2008 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured, and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.0947 (log Kow) - 1.1382 

The EC50 is in millimoles per liter (mM/L); N = 4 + 2; and the Coefficient of 

Determination (R2

) = 0.1835. To convert the EC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: >4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, Algal 96-h EC50

y = -0.0947x - 1.1382

R2

 = 0.1835

n = 4 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for anilines. 

LIMITATIONS: 

Di- and tri-nitroanilines are more toxic than predicted by this SAR. 

Tetrachloro- and tetrabromo-aniline may be 20 times more toxic than predicted by this 

SAR. 
N-substituted anilines are less toxic than predicted by this SAR; for these compounds 

use the algae 96-h EC50 SAR for neutral organics. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. log Kow) Reference (Algal 96-h EC50)

CBI CBI 498 1.2 -0.9 34 -1.17 P02-____

CBI CBI 236 2.2 2.2 36 -0.82 P92-____

CBI CBI 298 2.8 3.2 3.4 -1.94 P01-____

CBI CBI 420 4.3 4 15.5 -1.43 P90-____

SAR data not included in Regression Equation:

CBI CBI 556 3.6 2.7 * * P97-____

CBI CBI 420 10 9.7 >7.38 * * P00-____ P00-____

Data not included in SAR:

1126-34-7 3-Aminobenzenesulfonic ac 195 0.69 -3.9 -3.4 >500 >0.41 Sangster, 1994 Greim et al., 1994; inequality

* indicates no effects at saturation

REFERENCES: 

Greim H, Ahlers J, Bias R, Broecker B, Hollander H, Gelbke HP, Klimisch H, 

Mangelsdorf I, Paetz A, Schone N, Stroppe G, Vogel R, Weber C, Ziegler-Skylakakis K, 

and Bayer E. 1994. Toxicity and ecotoxicity of sulfonic acids: Structure-activity 

relationship. Chemosphere, 28:2203-2236. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Anilines (Aromatic Amines) 7/2008 

FISH ChV 

ESTIMATED TOXICITY: 

The fish chronic values (ChV) used to develop this SAR were measured, and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.7157 (log Kow) - 1.93 

The ChV is in millimoles per liter (mM/L); N = 17 + 0; and the Coefficient of 

Determination (R2

) = 0.3196. To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: >4.3 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, Fish Chronic Value

y = -0.7157x - 1.93

R2

 = 0.3196

n = 17 + 0

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for anilines with log Kow values less than 8.0 

and molecular weights less than 1000. 

LIMITATIONS: 
N-substituted anilines are less toxic than predicted by this SAR; for these compounds 

use the neutral organics fish ChV SAR. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. log Kow) Reference (Fish ChV)

62-53-3 Aniline 93 0.92 1.1 0.9 0.569 -2.21 Hansch & Leo, 1985 DUL (VN sheet)

62-53-3 Aniline 93 0.92 1.1 0.9 1.8 -1.71 Hansch & Leo, 1985 VanLeeuwen, 1990

95-51-2 2-Chlorobenzeneamine 128 1.9 1.7 1.9 0.0037 -4.54 Hansch & Leo, 1985 8(e)-4165

108-42-9 3-Chloroaniline 128 1.9 1.7 1.88 1 -2.11 Hansch & Leo, 1985 VanLeeuwen, 1990

106-47-8 4-Chloroaniline 128 1.9 1.7 1.83 0.141 -2.96 Sangster, 1994 DUL

106-47-8 4-Choloraniline 128 1.9 1.7 1.83 0.4 -2.51 Sangster, 1994 Bresch, 1990

95-76-1 3,4-Dichloroaniline 162 2.6 2.4 2.69 0.0194 -3.92 Hansch & Leo, 1985 DUL

95-76-1 3,4-Dichloroaniline 162 2.6 2.4 2.69 0.0186 -3.94 Hansch & Leo, 1985 DUL

95-76-1 3,4-Dichloroaniline 162 2.6 2.4 2.69 0.0014 -5.06 Hansch & Leo, 1985 TSCA 8d, DCN 878214956

95-76-1 3,4-Dichloroaniline 162 2.6 2.4 2.69 0.001 -5.21 Hansch & Leo, 1985 8(e)-4734

95-76-1 3,4-Dichloroaniline 162 2.6 2.4 2.69 0.02 -3.91 Hansch & Leo, 1985 Call, 1987 (VN sheet)

95-76-1 3,4-Dichloroaniline 162 2.6 2.4 2.69 0.006 -4.43 Hansch & Leo, 1985 Call, 1987 (VN sheet)

626-43-7 3,5-Dichloroaniline 162 2.8 2.4 2.9 0.32 -2.70 Hansch & Leo, 1985 VanLeeuwen, 1990

99-30-9 2,6-Dichloro-4-nitrobenzene 207 2.8 2.8 2.8 0.016 -4.11 Tomlin, 1997 TSCA Sect. 4, DCN 408976489

636-30-6 2,4,5-Trichloroaniline 196 3.6 3 3.45 0.056 -3.54 Sangster, 1994 VanLeeuwen, 1990

634-83-3 2,3,4,5-Tetrachloroaniline 231 4.3 3.7 4.27 0.032 -3.86 Sangster, 1994 VanLeeuwen, 1990

527-20-8 Pentachloroaniline 265 5.1 4.3 4.82 0.01 -4.42 Sangster, 1994 VanLeeuwen, 1990

SAR data not included in Regression Equation:

Data not included in SAR:

* indicates no effects at saturation

REFERENCES: 

Bresch H, Beck H, Ehlermann D, Schlaszus H and Urbanek M. 1990. A long-term 

toxicity test comprising reproduction and growth of zebrafish with 4-chloroaniline. 

Archives of Environmental Contamination and Chemistry 19: 419-427. 

Call DJ, Poirier SH, Knuth ML, Harting SL and Lindbery CA. 1987. Toxicity of 3,4-

dichloroaniline to fathead minnow, Pimephales promelas, in acute and early life-stage 

exposures. Bulletin of Environmental Contamination and Toxicology 38: 352-358. 

United States Environmental Protection Agency (USEPA). 1990. Rainbow trout early 

life stage toxicity test with 2,6-dichloro-4-nitrobenzeneamine. TSCA Section 4 Test 

Report. Washington, DC: Office of Toxic Substances, USEPA. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity 

data files: University of Wisconsin-Superior (UWS) and ORD Environmental Research 

Laboratory, Duluth, MN (ERL-D) research team. Computer printout from Environmental 

Effects Branch, HERD, U.S. EPA, Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
Van Leeuwen CJ, Adema DMM and Hermens J. 1990. Quantitative structure-activity 

relationships for fish early life stage toxicity. Aquatic Toxicology 16: 321-334. 

Syracuse Research Corporation, Draft Report, 1996.
SAR Anilines (Aromatic Amines ) 7/2008 

DAPHNID ChV 

ESTIMATED TOXICITY: 

The daphnid ChV values used to develop this SAR were measured, and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.3324 (log Kow) - 3.1752 

The ChV is in millimoles per liter (mM/L); N = 4 + 0; and the Coefficient of Determination 

(R2

) = 0.6643. To convert the ChV from mM/L to mg/L, multiply by the molecular weight 

of the compound. 

Maximum Kow: >2.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, Daphnid Chronic Value

y = -0.3324x - 3.1752

R2

 = 0.6643

n = 4 + 0

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnid ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for anilines. 

LIMITATIONS: 

N-substituted anilines are less toxic than predicted by this SAR; for these compounds 

use the daphnid ChV SAR for neutral organics. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnid 

ChV (mg/L)

Log Daphnid 

ChV (mmol/L) Reference (Meas. log Kow) Reference (Daphnia ChV)

62-53-3 Aniline 93 0.92 1.1 0.9 0.021 -3.65 Hansch & Leo, 1985 SRC Draft Report

95-51-2 2-Chlorobenzeneamine 128 1.9 1.7 1.88 0.034 -3.58 Hansch & Leo, 1985 8(e)-9991

95-51-2 2-Chlorobenzeneamine 128 1.9 1.7 1.88 0.025 -3.71 Hansch & Leo, 1985 8(e)-4164

95-76-1 3,4-Dichloroaniline 162 2.8 2.4 2.69 0.014 -4.06 Hansch & Leo, 1985 8(e)-4734

SAR data not included in Regression Equation:

Data not included in SAR:

* indicates no effects at saturation

REFERENCES: 

United States Environmental Protection Agency (USEPA). 1990. Daphnid Chronic 

Toxicity Tests with Aniline and 2-Chloroaniline. TSCA Sec. 4 Test Reports. Washington, 

DC. U.S. Environmental Protection Agency. Office of Toxic Substances. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Syracuse Research Corporation, Draft Report, 1996 
SAR Anilines (Aromatic Amines ) 7/2008 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured, and 

the octanol water partition coefficients (Kow) were calculated using the computer 

program, KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.1267 (log Kow) - 1.2865 

The ChV is in millimoles per liter (mM/L); N = 9 + 1; and the Coefficient of Determination 

(R2

) = 0.0649. To convert the ChV from mM/L to mg/L, multiply by the molecular weight 

of the compound. 

Maximum Kow: >4.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, Algal Chronic Value

y = -0.1267x - 1.2865

R2

 = 0.0649

n = 9 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATION: 

This equation may be used to estimate toxicity for anilines. 

LIMITATIONS: 

N-substituted anilines are less toxic than predicted by this SAR; for these compounds 

use the neutral organics green algae ChV SAR. 
DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. log Kow) Reference (Algal ChV)

CBI CBI 498 1.2 -0.9 2.8 -2.25 P02-____

62-53-3 Aniline 93 0.92 1.1 0.9 11 -0.93 Hansch & Leo, 1985 Sloof, 1983

62-53-3 Aniline 93 0.92 1.1 0.9 8 -1.07 Hansch & Leo, 1985 Sloof, 1983

62-53-3 Aniline 93 0.92 1.1 0.9 16 -0.76 Hansch & Leo, 1985 Sloof, 1983

62-53-3 Aniline 93 0.92 1.1 0.9 10 -0.97 Hansch & Leo, 1985 Sloof, 1983

CBI CBI 236 2.2 2.2 26 -0.96 P92-____

CBI CBI 556 3.6 2.7 3.6 -2.19 P97-____

CBI CBI 298 2.8 3.2 0.57 -2.72 P01-____

CBI CBI 420 4.3 4 8.1 -1.71 P90-____

SAR data not included in Regression Equation:

CBI CBI 420 10 9.7 >7.38 * * P00-____ P00-____

Data not included in SAR:

* indicates no effects at saturation

REFERENCES: 

Sloof, W.; Canton, J.H.; and J.L.M. Hermens. 1983. Comparison of the susceptibility of 

22 freshwater species to 15 chemical compounds. I. (Sub)Acute toxicity tests. Aquatic 

Toxicology. 4:113-128. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Anilines, Amino, Meta 6/15/2006 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.7469 (log Kow) + 0.8843 

The LC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of 

Determination (R2

) = N/A. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino meta, Fish 96-h LC50

y = -0.7469x + 0.8843

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/

L

APPLICATION: 

This equation may be used to estimate toxicity for meta or 1,3 substituted amino anilines 

with log Kow values less than 7.0 and molecular weights less than 1000. 

LIMITATIONS: 

If the log Kow value is greater than 7.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

108-45-2 m-Phenylenediamine 108 -0.31 -0.39 -0.33 1618 1.18 Hansch, C. et al., 1995 U.S. EPA, 1991

Kow Limit 7 7 -4.34 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

United States Environmental Protection Agency (USEPA). 1991. OTS TSCA Section 4 

database. Washington, DC: USEPA, Office of Toxic Substances. 
SAR Anilines, Amino, Meta 6/15/2006 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured, and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.4137 (log Kow) - 1.4239 

The LC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of 

Determination (R2

) = N/A. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino meta, Daphnia 48-h LC50

y = -0.4137x - 1.4239

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC5

(mmol/L)

APPLICATION: 

This equation may be used to estimate toxicity for meta or 1,3 substituted amino anilines 

with log Kow values less than 7.0 and molecular weights less than 1000. 

LIMITATIONS: 

If the log Kow value is greater than 7.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

108-45-2 m-Phenylenediamine 108 -0.31 -0.39 -0.33 5.9 -1.26 Hansch, C. et al., 1995 U.S. EPA, 1991

Kow Limit 7 7 -4.32 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

United States Environmental Protection Agency (USEPA). 1991. OTS TSCA Section 4 

database. Washington, DC: USEPA, Office of Toxic Substances. 
SAR Anilines, Amino, Meta 6/15/2006 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.2617 (log Kow) - 1.7553 

The EC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of 

Determination (R2

) = N/A. To convert the EC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino meta, Algal 96-h EC50

y = -0.2617x - 1.7553

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/

L

APPLICATION: 

This equation may be used to estimate toxicity for meta or 1,3 substituted amino anilines 

with log Kow values less than 6.4 and molecular weights less than 1000. 

LIMITATIONS: 

If the log Kow value is greater than 7.0, or if the compound is solid and the EC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

108-45-2 m-Phenylenediamine 108 -0.31 -0.39 -0.33 2.4 -1.65 Hansch, C. et al., 1995 8(e)-4195/U.S. EPA, 1991

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

United States Environmental Protection Agency (USEPA). 1991. OTS TSCA Section 4 

database. Washington, DC: USEPA, Office of Toxic Substances. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Anilines, Amino, Meta 6/15/2006 

FISH ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the anilines, amino meta fish chronic value (ChV) 

SAR endpoint. Predictions for this endpoint were estimated using the acute-to-chronic 

ratio, and were based on the acute fish SAR for anilines, amino meta. The SAR 

equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.7682 (log Kow) - 0.1241 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino meta, Fish ChV

y = -0.7682x - 0.1241

n = 0 + 2

-6.50

-4.50

-2.50

-0.50

1.50

3.50

5.50

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for meta or 1,3 substituted amino anilines. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

108-45-2 m-Phenylenediamine 108 -0.31 -0.39 -0.33 161.8 0.18 Hansch, C. et al., 1995

1/10 F96 Anilines, amino meta 

SAR 

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Anilines, Amino, Meta 6/15/2006 

DAPHNID 16-Day ChV 

ESTIMATED TOXICITY: 

The daphnid ChV values used to develop this SAR were measured, and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.2895 (log Kow) - 3.3743 

The ChV is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of Determination 

(R2

) = 0.9973. To convert the ChV from mM/L to mg/L, multiply by the molecular weight 

of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino meta, Daphnia ChV (16-Day)

y = -0.2895x - 3.3743

R2

 = 0.9973

n = 2 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/

L

APPLICATION: 

This equation may be used to estimate toxicity for meta or 1,3 substituted amino anilines 

with log Kow values less than 8.0 and molecular weights less than 1000. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

108-45-2 m-phenylenediamine 108 -0.31 -0.39 -0.33 0.05 -3.33 Hansch, C. et al., 1995 8(e)-4210

108-45-2 m-phenylenediamine 108 -0.31 -0.39 -0.33 0.07 -3.19 Hansch, C. et al., 1995 U.S. EPA, 1991

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

United States Environmental Protection Agency (USEPA). 1991. OTS TSCA Section 4 

database. Washington, DC: USEPA, Office of Toxic Substances. 
SAR Anilines, Amino, Meta 6/15/2006 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the anilines, amino meta green algae chronic value 

(ChV) SAR endpoint. Predictions for this endpoint were estimated using the acute-tochronic ratio, and were based on the acute green algae SAR for anilines, amino meta. 

The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.121 (log Kow) - 3.412 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino meta, Algal ChV

y = -0.121x - 3.412

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for meta or 1,3 substituted amino anilines. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

108-45-2 m-Phenylenediamine 108 -0.31 -0.39 -0.33 0.6 -2.26 Hansch, C. et al., 1995

1/4 GA96 Anilines, amino ortho 

SAR

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Anilines, Amino, Ortho 6/15/2006 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.5775 (log Kow) - 0.2976 

The LC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of 

Determination (R2

) = N/A. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino ortho, Fish 96-h LC50

y = -0.5775x - 0.2976

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/

L

APPLICATION: 

This equation may be used to estimate toxicity for ortho or 1,2 substituted amino anilines 

with log Kow values less than 7.0 and molecular weights less than 1000. 

LIMITATIONS: 

If the log Kow value is greater than 7.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

95-54-5 o-Phenylenediamine 108 -0.31 0.16 0.15 44 -0.39 Hansch, C. et al., 1995 U.S. EPA TSCA, 1991

Kow Limit 7 7 -4.34 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

United States Environmental Protection Agency (USEPA). 1991. OTS TSCA Section 4 

database. Washington, DC: USEPA, Office of Toxic Substances. 
SAR Anilines, Amino, Ortho 6/15/2006 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.3262 (log Kow) - 2.0368 

The LC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of 

Determination (R2

) = N/A. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino ortho, Daphnia 48-h LC50

y = -0.3262x - 2.0368

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC5

(mmol/L)

APPLICATION: 

This equation may be used to estimate toxicity for ortho or 1,2 substituted amino anilines 

with log Kow values less than 7.0 and molecular weights less than 1000. 

LIMITATIONS: 

If the log Kow value is greater than 7.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

95-54-5 o-Phenylenediamine 108 -0.31 0.16 0.15 0.88 -2.09 Hansch, C. et al., 1995 U.S. EPA TSCA, 1991

Kow Limit 7 7 -4.32 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

United States Environmental Protection Agency (USEPA). 1991. OTS TSCA Section 4 

database. Washington, DC: USEPA, Office of Toxic Substances. 
SAR Anilines, Amino, Ortho 6/15/2006 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured , and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.0963 (log Kow) - 2.8139 

The EC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of 

Determination (R2

) = N/A. To convert the EC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino ortho, Algal 96-h EC50

y = -0.0963x - 2.8139

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/

L

APPLICATION: 

This equation may be used to estimate toxicity for ortho or 1,2 substituted amino anilines 

with log Kow values less than 6.0 and molecular weights less than 1000. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

95-54-5 o-Phenylenediamine 108 -0.31 0.16 0.15 0.16 -2.83 Hansch, C. et al., 1995

8(E)-4195/U.S. EPA TSCA, 

1991

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

United States Environmental Protection Agency (USEPA). 1991. OTS TSCA Section 4 

database. Washington, DC: USEPA, Office of Toxic Substances. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Anilines, Amino, Ortho 6/2008 

FISH ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the anilines, amino ortho fish chronic value (ChV) 

SAR endpoint. Predictions for this endpoint were estimated using the acute-to-chronic 

ratio, and were based on the acute fish SAR for anilines, amino ortho. The SAR equation 

used to estimate toxicity is: 

Log ChV (mmol/L) = -0.6225 (log Kow) - 1.2904 

The ChV is in millimoles per liter (mM/L); N = 0 + 2; and the Coefficient of Determination 

(R2

) = N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of 

the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino ortho, Fish ChV

y = -0.6225x - 1.2904

n = 0 + 2

-6.50

-4.50

-2.50

-0.50

1.50

3.50

5.50

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for ortho or 1,2 amino anilines 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

95-54-5 o-Phenylenediamine 108 -0.31 0.16 0.15 4.4 -1.39 Hansch, C. et al., 1995 ACR10; U.S. EPA TSCA, 1991

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Anilines, Amino, Ortho 6/2008 

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the anilines, amino ortho daphnid chronic value 

(ChV) SAR endpoint. Predictions for this endpoint were estimated using the acute-tochronic ratio, and were based on the acute daphnid SAR for anilines, amino ortho. The 

SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.3318 (log Kow) - 3.0359 

The ChV is in millimoles per liter (mM/L); N = 0 + 2; and the Coefficient of Determination 

(R2

) = N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of 

the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino ortho, Daphnia ChV

y = -0.3318x - 3.0359

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for anilines, amino ortho. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

05-54-5 o-Phenylenediamine 108 -0.31 0.16 0.15 0.088 -3.09 Hansch, C. et al., 1995 ACR10; U.S. EPA TSCA, 1991

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Anilines, Amino, Ortho 6/15/2006 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the anilines, amino ortho green algae chronic value 

(ChV) SAR endpoint. Predictions for this endpoint were estimated using the acute-tochronic ratio, and were based on the acute green algae SAR for anilines, amino ortho. 

The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.121 (log Kow) - 3.412 

The ChV is in millimoles per liter (mM/L); N = 0 + 2; and the Coefficient of Determination 

(R2

) = N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of 

the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino ortho, Algal ChV

y = -0.121x - 3.412

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for anilines, amino ortho. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

95-54-5 o-Phenylenediamine 108 -0.31 0.16 0.15 0.04 -3.43 Hansch, C. et al., 1995 ACR4; U.S. EPA TSCA, 1991

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Anilines, Amino, Para 11/2007 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.0325 (log Kow) - 2.9436 

The LC50 is in millimoles per liter (mM/L); N = 10 + 1; and the Coefficient of 

Determination (R2

) = 0.0164. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino para, Fish 96-h LC50

y = -0.0325x - 2.9436

R2

 = 0.0164

n = 10 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/

L

APPLICATION: 

This equation may be used to estimate toxicity for para or 1,4 substituted amino anilines 

with log Kow values less than 7.0 and molecular weights less than 1000. 

LIMITATIONS: 

If the log Kow value is greater than 7.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

106-50-3 p-Phenylenediamine 108 -0.31 -0.39 -0.3 0.06 -3.26 Hansch, C. et al., 1995 U.S. EPA TSCA, 1991

101-96-2

1,4-Benzenediamine, N,N'-

bis(1-methylpropyl)- 220 3.9 3.5 0.18 -3.09 8(e)-9738

101-96-2

1,4-Benzenediamine, N,N'-

bis(1-methylpropyl)- 220 3.9 3.5 0.13 -3.23 8(e)-9745

3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-1,4-

Benzenediamine 282 5.9 5.2 0.3 -2.97 8(e)-8901

3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-1,4-

Benzenediamine 282 5.9 5.2 0.42 -2.83 8(e)-9279

3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-1,4-

Benzenediamine 282 5.9 5.2 0.14 -3.30 8(e)-9412

3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-1,4-

Benzenediamine 282 5.9 5.2 0.49 -2.76 8(e)-9279

3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-1,4-

Benzenediamine 282 5.9 5.2 0.4 -2.85 8(e)-9018

3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-1,4-

Benzenediamine 282 5.9 5.2 0.42 -2.83 8(e)-10299

3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-1,4-

Benzenediamine 282 5.9 5.2 0.8 -2.55 8(e)-9898

Kow Limit 7 7 -4.34 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

United States Environmental Protection Agency (USEPA). 1991. OTS TSCA Section 4 

database. Washington, DC: USEPA, Office of Toxic Substances. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Anilines, Amino, Para 11/2007 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured, and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.2026 (log Kow) - 2.5492 

The LC50 is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of 

Determination (R2

) = 0.7728. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino para, Daphnia 48-h LC50

y = -0.2026x - 2.5492

R2

 = 0.7728

n = 2 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 (mmol/

L

APPLICATION: 

This equation may be used to estimate toxicity for para or 1,4 substituted amino anilines 

with log Kow values less than 7.0 and molecular weights less than 1000. 

LIMITATIONS: 

If the log Kow value is greater than 7.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

106-50-3 p-Phenylenediamine 108 -0.31 -0.39 -0.3 0.28 -2.59 Hansch, C. et al., 1995 U.S. EPA TSCA, 1991

3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-1,4-

Benzenediamine 282 5.9 5.2 0.21 -3.13 8(e)-9897

Kow Limit 7 7 -4.32 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

United States Environmental Protection Agency (USEPA). 1991. OTS TSCA Section 4 

database. Washington, DC: USEPA, Office of Toxic Substances. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Anilines, Amino, Para 11/2007 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.0872 (log Kow) -2.5488 

The EC50 is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of 

Determination (R2

) = 0.4289. To convert the EC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino para, Algal 96-h EC50

y = -0.0872x - 2.5488

R2

 = 0.4289

n = 2 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/

L

APPLICATION: 

This equation may be used to estimate toxicity for para or 1,4 substituted amino anilines 

with log Kow values less than 6.4 and molecular weights less than 1000. 

LIMITATIONS: 

If the log Kow value is greater than 7.0, or if the compound is solid and the EC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

106-50-3 p-Phenylenediamine 108 -0.31 -0.39 -0.3 0.28 -2.59 Hansch, C. et al., 1995 1991

3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-1,4-

Benzenediamine 282 5.9 5.2 0.7 -2.61 8(e)-9170

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

United States Environmental Protection Agency (USEPA). 1991. OTS TSCA Section 4 

database. Washington, DC: USEPA, Office of Toxic Substances. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Anilines, Amino, Para 6/2008 

FISH ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the anilines, amino para fish chronic value SAR 

endpoint. Predictions for this endpoint were estimated using the acute-to-chronic ratio, 

and were based on the acute fish SAR for anilines, amino para. The SAR equation used 

to estimate toxicity is: 

Log ChV (mmol/L) = -0.2908 (log Kow) – 3.9436 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino para, Fish ChV

y = -0.2908x - 3.9436

n = 0 + 2

-6.50

-4.50

-2.50

-0.50

1.50

3.50

5.50

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for para or 1,4 amino anilines. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

0 0 -3.94

1/10 F96 Anilines, amino para 

SAR 

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Anilines, Amino, Para 6/2008 

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the anilines, amino para daphnid chronic value 

(ChV) SAR endpoint. Predictions for this endpoint were estimated using the acute-tochronic ratio, and were based on the acute daphnid SAR for anilines, amino para. The 

SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.2676 (log Kow) - 3.5492 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino para, Daphnia ChV

y = -0.2676x - 3.5492

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for para or 1,4 amino anilines. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

1/10 D48 0 0 -3.55

1/10 D48 Anilines, amino para 

SAR 

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Anilines, Amino, Para 11/2007 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured, and 

the octanol water partition coefficients (Kow) were calculated using the computer 

program, KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.4971 (log Kow) - 0.403 

The ChV is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination 

(R2

) = N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of 

the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Anilines, amino para, Algal ChV

y = -0.4971x - 0.403

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for para or 1,4 amino anilines. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-1,4-

Benzenediamine 282 5.9 5.2 0.3 -2.97 8(e)-9170

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.
SAR Benzyl Halides 6/28/2006 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.2617 (log Kow) - 1.9867 

The LC50 is in millimoles per liter (mM/L); N = 5 + 1; and the Coefficient of 

Determination (R2

) = 0.3299. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 6 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Benzyl halides, Fish 96-h LC50

y = -0.2617x - 1.9867

R2

 = 0.3299

n = 5 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate the toxicity for benzyl halides with log Kow value <6.0 

and molecular weights <1000. 

Benzyl halides with a carboxylic acid substitution will be about 10 times less toxic than 

the toxicity value predicted using this SAR with a log Kow and MW for the free acid. 

Therefore, for benzyl halides with a carboxylic acid substitution, predict the toxicity value 

for the free acid and multiply by 10. 
Benzyl fluorides may be less toxic than predicted. 

LIMITATIONS: 

For benzyl halides which are liquids at room temperature and with log Kow values 

greater than 6.0, a test duration of greater than 96 hours will be required for proper 

expression of toxicity. Also, if the toxicity value obtained by the use of this equation 

exceeds the water solubility of the compound (measured or estimated), mortalities 

greater than 50% would not be expected in a saturated solution during an exposure 

period of 96 hours. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP

)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. log Kow) Reference (Fish 96-h LC50)

100-44-7 Chloromethyl benzene 127 2.7 2.8 2.3 0.19 -2.83 Hansch & Leo, 1985. Curtis , 1978.

611-19-8 o-Chlorobenzylchloride 161 3.4 3.4 0.65 -2.39 8e-11001

623-25-6 a,a'-Dichloro-p-xylene 175 3.6 3.6 0.039 -3.65 DUL

30030-25-2 Chloromethyl styrene 153 3.4 3.7 0.31 -2.69 DUL

13209-15-9 a,a,a',a'-Tetrabromo-o- 422 5.1 4.3 0.437 -2.98 DUL

Kow Limit 6 6 -3.60 NO Cutoff NO SAR; Fish14-d LC50

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Curtis MW, Copeland TL, Ward CH. 1978. Aquatic toxicity of substances proposed for 

spill prevention regulation. Proc. Natl. Conf. Control of Hazardous Material Spills. P.93-

103. 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990 Acute 

toxicities of organic chemicals to Fathead minnows (Pimephales promelas). Superior, 

WI: Center for Lake Superior Environmental Studies, University of Wisconsin-Superior. 

Volume 1-5. [note: the five volumes have different author sequence & publication years; 

DUL] 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity 

data files: University of Wisconsin-Superior (UWS) and ORD Environmental Research 

Laboratory, Duluth, MN (ERL-D) research team. Computer printout from Environmental 

Effects Branch, HERD, U.S. EPA, Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Benzyl Halides 6/28/2006 

FISH 14-day LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 14-day LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 14-d LC50 (mmol/L) = -0.1954 (log Kow) - 2.3507 

The LC50 is in millimoles per liter (mM/L); N = 4 + 1; and the Coefficient of 

Determination (R2

) = 0.4095. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 6.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Benzyl halides, Fish 14-d LC50

y = -0.1954x - 2.3507

R2

 = 0.4095

n = 4 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 14-d LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate the toxicity for benzyl halides with log Kow values < 

6.0 and molecular weights <1000. 

Benzyl halides with a carboxylic acid substitution will be about 10 times less toxic than 

the toxicity value predicted using this SAR with a log Kow and MW for the free acid. 
Therefore, for benzyl halides with a carboxylic acid substitution, predict the toxicity value 

for the free acid and multiply by 10. 

Benzyl fluorides may be less toxic than predicted. 

LIMITATIONS: 

For benzyl halides which are liquids at room temperature and with log Kow values 

greater than 6.0, a test duration of greater than 14 days will be required for proper 

expression of toxicity. Also, if the toxicity value obtained by the use of this equation 

exceeds the water solubility of the compound (measured or estimated), mortalities 

greater than 50% would not be expected in a saturated solution during an exposure 

period of 96 hours. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 14-d 

LC50 

(mg/L)

Log Fish 14-d 

LC50 

(mmol/L) Reference (Meas. log Kow) Reference (Fish 14-d LC50)

000000-00-0 1-Bromomethyl-4- 216 2.7 2.7 0.108 -3.30 Hermens et al., 1985.

100-44-7 Chloromethyl benzene 127 2.7 2.8 2.3 0.39 -2.51 Hansch & Leo, 1985. Hermens et al., 1985.

626-16-4 1,3- 175 3.3 3.6 2.72 0.12 -3.16 Hansch & Leo, 1985. Koneman, 1981.

000000-00-0 1-(chloromethyl)-2,4- 195 4.1 4.1 3.82 0.23 -2.93 Hansch & Leo, 1985. Koneman, 1981.

Kow Limit 6 6 -3.60 NO Cutoff NO SAR 

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Hermens, J. Busser, F. Leeuwanch, P. and A. Musch. 1985. Quantitative correlation 

studies between the acute lethal toxcity of 15 organic halides to the guppy (Poecilla 

reticulata) and chemical reactivity towards 4-nitrobenzylpyridine. Toxicological and 

Environmental Chemistry. 9:219-236. 

Konemann, H. 1981. Quantitative structure-activity relationships in fish toxicity studies. 

Part I: Relationship for 50 industrial pollutants. Toxicology. 19:209-221
SAR Benzyl Halides 6/28/2006 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

No adequate data were available for the benzyl halides SAR acute daphnia endpoint. 

Predictions for this endpoint are based on SARs for neutral organics. The SAR equation 

used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.7937 log Kow + 1.2353 

The LC50 is in millimoles per liter (mM/L). To convert the LC50 from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Neutral Organics, Daphnia 48-h LC50

-6

-4

-2

0

2

4

6

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate the toxicity for benzyl halides with log Kow value <6.0 

and molecular weights <1000. 

Benzyl halides with a carboxylic acid substitution will be about 10 times less toxic than 

the toxicity value predicted using this SAR with a log Kow and MW for the free acid. 

Therefore, for benzyl halides with a carboxylic acid substitution, predict the toxicity value 

for the free acid and multiply by 10. 
Benzyl fluorides may be less toxic than predicted. 

LIMITATIONS: 

If the log Kow is greater than 5, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. log Kow)

Reference (Daphnia 48-h 

LC50)

Kow Limit 6 6 -3.53 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

611-19-8 o-Chlorobenzylchloride 161 3.4 3.4 0.56 - 0.75 -2.5 - -2.3 8(e)-11001

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Benzyl Halides 6/28/2006 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

No adequate data were available for the benzyl halide acute green algae SAR. 

Predictions for this endpoint were estimated using the chronic-to-acute ratio, and were 

based on the chronic green algae SAR for benzyl halides. The SAR equation used to 

estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -1.0076 (log Kow) + 3.0184 

The EC50 is in millimoles per liter (mM/L). To convert the EC50 from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Benzyl halides, Algal 96-h EC50

y = -1.0076x + 3.0184

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for benzyl halides with log Kow values <6.4 

and molecular weights <1000. 

Benzyl halides with a carboxylic acid substitution will be about 10 times less toxic than 

the toxicity value predicted using this SAR with a log Kow and MW for the free acid. 

Therefore, for benzyl halides with a carboxylic acid substitution, predict the toxicity value 

for the free acid and multiply by 10. 

Benzyl fluorides may be less toxic than predicted. 
LIMITATIONS: 

For benzyl halides which are liquids at room temperature and with log Kow values >6.4 

and <8.0, use the SAR for green algal Chronic Value. Also, if the toxicity value obtained 

by the use of this equation exceeds the water solubility of the compound (measured or 

estimated), effects greater than 50% would not be expected in a saturated solution 

during an exposure period of 96 hours. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP

)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. log Kow) Reference (Algal 96-h EC50) 100-44-7 Chloromethyl benzene 127 2.7 2.8 2.3 200 0.20 Hansch & Leo, 1985. 4x GA ChV

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Benzyl Halides 6/28/2006 

FISH ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the benzyl halide fish chronic value (ChV) SAR. 

Predictions for this endpoint were estimated using the acute-to-chronic ratio, and were 

based on the acute fish SAR for benzyl halides. The SAR equation used to estimate 

toxicity is: 

Log ChV (mmol/L) = -0.4103 (log Kow) - 2.9876 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Benzyl halides, Fish ChV

y = -0.4103x - 2.9876

n = 0 + 2

-8.00

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for benzyl halides with log Kow values <8.0 

and molecular weights <1000. 

Benzyl halides with a carboxylic acid substitution will be about 10 times less toxic than 

the toxicity value predicted using this SAR with a log Kow and MW for the free acid. 
Therefore, for benzyl halides with a carboxylic acid substitution, predict the toxicity value 

for the free acid and multiply by 10. 

Benzyl fluorides may be less toxic than predicted. 

LIMITATIONS: 

If the log Kow value is greater than 8, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP

)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. log Kow) Reference (Fish ChV)

1/10 F96 0 0 -2.99 1/10 F96 Benzyl Halides SAR

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Benzyl Halides 6/28/2006 

Daphnia ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the benzyl halides SAR daphnia chronic value 

(ChV) endpoint. Predictions for this endpoint are based on SARs for neutral organics. 

The neutral organic SAR equation used to estimate toxicity is: 

Log Daphnia ChV (mmol/L) = -0.7169 (log Kow) + 0.0472 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Neutral Organics, Daphnia ChV

-8.00

-6.00

-4.00

-2.00

0.00

2.00

4.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for benzyl halides with log Kow values <8.0 

and molecular weights <1000. 

Benzyl halides with a carboxylic acid substitution will be about 10 times less toxic than 

the toxicity value predicted using this SAR with a log Kow and MW for the free acid. 

Therefore, for benzyl halides with a carboxylic acid substitution, predict the toxicity value 

for the free acid and multiply by 10. 

Benzyl fluorides may be less toxic than predicted. 
LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

REFERENCES: 
SAR Benzyl Halides 6/28/2006 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.7645 (log Kow) + 1.7356 

The ChV is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination 

(R2

) = N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of 

the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Benzyl halides, Algal ChV

y = -0.7645x + 1.7356

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for benzyl halides with log Kow values <8.0 

and molecular weights <1000. 

Benzyl halides with a carboxylic acid substitution will be about 10 times less toxic than 

the toxicity value predicted using this SAR with a log Kow and MW for the free acid. 
Therefore, for benzyl halides with a carboxylic acid substitution, predict the toxicity value 

for the free acid and multiply by 10. 

Benzyl fluorides may be less toxic than predicted. 

LIMITATIONS: 

If the algal ChV obtained by the use of this equation exceeds the water solubility of the 

compound (measured or estimated), effects would not be expected during an exposure 

period of 96 hours. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP

)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. log Kow) Reference (Algal ChV)

100-44-7 Chloromethyl benzene 127 2.7 2.8 2.3 50 -0.40 Hansch & Leo, 1985. Bringmann and Kuhn, 1980.

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Bringmann, G. and R. Kuhn. 1980. Comparison of the toxicity thresholds of water 

pollutants to bacteria, algae, and protozoa in the cell multiplication inhibition test. Water 

Research. 14:231-241.
SAR Benzyl Halides 6/28/2006 

MYSID (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The mysid 96-h LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.2511 (log Kow) - 2.2547 

The LC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of 

Determination (R2

) = N/A. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Benzyl halides, Mysid (SW) 96-h LC50

y = -0.2511x - 2.2547

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid (SW) 96-h LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate the toxicity for benzyl halides with log Kow values < 

5.0 and molecular weights <1000. 
Benzyl halides with a carboxylic acid substitution will be about 10 times less toxic than 

the toxicity value predicted using this SAR with a log Kow and MW for the free acid. 

Therefore, for benzyl halides with a carboxylic acid substitution, predict the toxicity value 

for the free acid and multiply by 10. 

Benzyl fluorides may be less toxic than predicted. 

LIMITATIONS: 

If the log Kow value is greater than 5, or if the compound is solid and the LC50 exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

SW 

Invertebrates 

96-h LC50 

(mg/L)

Log SW 

Invertebrates 

96-h LC50 

(mmol/L) Reference (Meas. log Kow) Reference (LC50)

100-44-7 Chloromethyl benzene 127 2.7 2.8 2.3 0.14 -2.96 Hansch & Leo, 1985. Curtis, 1979.

Kow Limit 5 5 -3.51 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Curtis MW, Copeland TL, Ward CH. 1979. Acute toxicity of 12 industrial chemicals to 

freshwater and saltwater organisms. Water Res. 13(2):137-141.
SAR Benzyl Halides 6/28/2006 

MYSID (SW) ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the benzyl halide mysid chronic value (ChV) SAR. 

Predictions for this endpoint were estimated using the acute-to-chronic ratio, and were 

based on the acute saltwater invertebrate SAR for benzyl halides. The SAR equation 

used to estimate toxicity is: 

Log ChV (mmol/L) = -0.987 (log Kow) – 1.1941 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Benzyl Halides, Mysid (SW) ChV

y = -0.987x - 1.1941

n = 0 + 2

-10.00

-8.00

-6.00

-4.00

-2.00

0.00

2.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid (SW) ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate chronic toxicity for benzyl halides. 

Benzyl halides with a carboxylic acid substitution will be about 10 times less toxic than 

the toxicity value predicted using this SAR with a log Kow and MW for the free acid. 

Therefore, for benzyl halides with a carboxylic acid substitution, predict the toxicity value 

for the free acid and multiply by 10. 
Benzyl fluorides may be less toxic than predicted. 

LIMITATIONS: 

If the log Kow value is greater than 8, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation expected. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Mysid (SW) 

ChV (mg/L)

Log Mysid 

(SW) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Mysid SW ChV)

100-44-7 Chloromethyl benzene 127 2.7 2.8 2.3 0.014 -3.96 Hansch & Leo, 1985. 1/10 Mysid 96h value

Kow Limit 8 8 -9.09 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Epoxides, Mono 8/3/2006 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.5309 (log Kow) + 0.0733 

The LC50 is in millimoles per liter (mM/L); N = 7 + 2; and the Coefficient of 

Determination (R2

) = 0.9457. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Mono, Fish 96-h LC50

y = -0.5309x + 0.0733

R2

 = 0.9457

n = 7 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/

L

APPLICATION: 

This equation may be used to estimate toxicity for monoepoxides with log Kow values 

less than 5.0 and molecular weights less than 1000. 

LIMITATIONS: 
If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

Monoepoxides, which are significantly more toxic than predicted by this SAR based on 

the fish 14-d LC50 SAR, are epichlorohydrin, and epibromohydrin. 

Endrin has an excess toxicity of over 33,000 times the value predicted by this SAR. 

Diepoxides are significantly more toxic than predicted by this SAR and a SAR for 

diepoxides has been developed. 

DATA: 

CAS No. Chemical Name M.W.

CLogP 

Kow

SRC 

log 

Kow

Meas. 

log Kow

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. log Kow) Reference (Fish 96-h LC50)

75-21-8 Ethylene oxide 44 -0.8 -0.05 -0.3 84 0.28 Hansch et al., 1995 Conway et al., 1983

106-92-3 Allyl glycidyl ether 114 -0.33 0.45 30 -0.58 Bridie et al., 1979

CBI CBI 156 -0.54 1.1 54 -0.46 P98-____

122-60-1 Phenyl glycidyl ether 150 1.1 1.6 43 -0.54 Bridie et al., 1979

000000-00-0 (rel-(2R,3S)-3-(2- 330 2.8 3.5 3.2 -2.01 8e-13697

000000-00-0 (rel-(2R,3S)-3-(2- 330 2.8 3.5 5.6 -1.77 8e-13697

CBI CBI 228 3.3 3.7 3.29 5 -1.66 Aster P95-____

Kow Limit 5 5 -2.65 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 411 4.1 4.5 3.2 * * Not specified P92-____

Data Not Included in SAR:

72-20-8 Endrin 381 2.9 5.5 5.2 0.00041 -5.97 Debruijn et al., 1989 U.S. EPA WQC, 1986; excess to

2443-39-2 9,10-Epoxystearic acid 298 5.1 6.4 1.5 -2.30 Leach and Thakore, 1975

* indicates no effects at saturation

REFERENCES: 

Bridie, A.L., Wolff, C.J.M., and M. Winter. 1979. The acute toxicity of some 

petrochemicals to goldfish. Water Research. 13: 623-626. 

Conway, R.A., Waggy, G.T., Speigel, M.H., and R.L. Berglund. 1983. Environmental fate 

and effects of ethylene oxide. Environmental Science and Technology. 17: 107-112. 

Leach, J.M. and A.N. Thakore. 1975. Isolation and identification of constituents toxic to 

juvenile rainbow trout (Salmo gairdneri) in caustic extraction effluents from kraft pulpmill 

bleach plants. Journal of the Fisheries Research Board of Canada. 32: 1249. 

Unites States Environmental Protection Agency (USEPA). 1986. Water Quality Criteria 

for 1986. Washington, DC. USEPA. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Epoxides, Mono 8/3/2006 

FISH 14-day LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 14-day LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 14-d LC50 (mmol/L) = -0.4648 (log Kow) - 0.1716 

The LC50 is in millimoles per liter (mM/L); N = 8 + 2; and the Coefficient of 

Determination (R2

) = 0.881. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 6.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Mono, Fish 14-d LC50

y = -0.4648x - 0.1716

R2

 = 0.881

n = 8 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 14-d LC50 (mmol/

L

APPLICATION: 

This equation may be used to estimate toxicity for monoepoxides with log Kow values 

less than 6.0 and molecular weights less than 1000. 

LIMITATIONS: 
If the log Kow value is greater than 6.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

Monoepoxides which are significantly more toxic than predicted by this SAR are 

epichlorohydrin (53 X excess toxicity), and epibromohydrin (57 X excess toxicity). 

Diepoxides are significantly more toxic than predicted by this SAR and a SAR for 

diepoxides has been developed. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 14-d 

LC50 

(mg/L)

Log Fish 14-d 

LC50 

(mmol/L) Reference (Meas. log Kow) Reference (Fish 14-d LC50)

556-52-5 Glycidol 74 -1.5 -1.1 -0.95 50 -0.17 Deneer et al., 1988 Deneer et al., 1988

75-56-9 Propylene oxide 58 -0.3 0.37 0.06 31.9 -0.26 Deneer et al., 1988 Deneer et al., 1988

106-88-7 1,2-Epoxybutane 72 0.3 0.86 32.9 -0.34 Deneer et al., 1988

96-09-3 Styrene oxide 120 0.7 1.6 1.61 7.07 -1.23 Hansch et al., 1995 Deneer et al., 1988

1436-34-6 1,2-Epoxyhexane 100 1.3 1.9 1.93 18.6 -0.73 Deneer et al., 1988 Deneer et al., 1988

2984-50-1 1,2-Epoxyoctane 128 2.4 2.8 10.4 -1.09 Deneer et al., 1988

2404-44-6 1,2-Epoxydecane 156 3.4 3.8 3.26 -1.68 Deneer et al., 1988

2855-19-8 1,2-Epoxydodecane 184 4.5 4.8 1.11 -2.22 Deneer et al., 1988

Kow Limit 6 6 -3.60 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

7320-37-8 1,2-Epoxyhexadecane 240 6.6 6.8 * * Deneer et al., 1988

Data Not Included in SAR:

106-89-8 Epichlorohydrin 92 -0.2 0.63 0.45 0.651 -2.15 Deneer et al., 1988 Deneer et al., 1988; excess toxic

3132-64-7 Epibromohydrin 137 -0.1 0.72 0.85 0.807 -2.23 Deneer et al., 1988 Deneer et al., 1988; excess toxic

* indicates no effects at saturation

REFERENCES: 

Deneer, J.W., Sinnige, T.L., Seinen, W., and J.L.M. Hermens. 1988. A quantitative 

structure-activity relationship for the acute toxicity of some epoxy compounds to the 

guppy. Aquatic Toxicology. 13: 195-204. 
SAR Epoxides, Mono 8/3/2006 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.6676 (log Kow) + 0.7387 

The LC50 is in millimoles per liter (mM/L); N = 4 + 2; and the Coefficient of 

Determination (R2

) = 0.973. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Mono, Daphnia 48-h LC50

y = -0.6676x + 0.7387

R2

 = 0.973

n = 4 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 (mmol/

L

APPLICATION: 

This equation may be used to estimate toxicity for monoepoxides with log Kow values 

less than 5.0 and molecular weights less than 1000. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 
Monoepoxides that may be significantly more toxic than predicted by this SAR based on 

the fish 14-d LC50 SAR, are epichlorohydrin, and epibromohydrin. 

Endrin has an excess toxicity of over 33,000 times the value predicted by this SAR. 

Diepoxides are significantly more toxic than predicted by this SAR and a SAR for 

diepoxides has been developed. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. log Kow)

Reference (Daphnia 48-h 

LC50)

75-21-8 Ethylene oxide 44 -0.8 -0.05 -0.3 137 0.49 Hansch et al., 1995 Conway et al., 1983

CBI CBI 156 -0.54 1.1 341 0.34 P98-____

000000-00-0 (rel-(2R,3S)-3-(2- 330 2.8 3.5 8.7 -1.58 8e-13697

CBI CBI 228 3.3 3.7 3.29 4.8 -1.68 Aster P95-____

Kow Limit 5 5 -2.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 411 4.1 4.5 3.2 * * Not specified P92-____

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Conway, R.A., Waggy, G.T., Speigel, M.H., and R.L. Berglund. 1983. Environmental fate 

and effects of ethylene oxide. Environmental Science and Technology. 17: 107-112. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Epoxides, Mono 8/3/2006 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.6934 (log Kow) + 0.7712 

The EC50 is in millimoles per liter (mM/L); N = 3 + 1; and the Coefficient of 

Determination (R2

) = 0.9458. To convert the EC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Mono, Algal 96-h EC50

y = -0.6934x + 0.7712

R2

 = 0.9458

n = 3 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC5

0

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for monoepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

Monoepoxides that may be significantly more toxic than predicted by this SAR based on 

the fish 14-d LC50 SAR, are epichlorohydrin, and epibromohydrin. 

Endrin has an excess toxicity of over 33,000 times the value predicted by this SAR. 

Diepoxides are significantly more toxic than predicted by this SAR and a SAR for 

diepoxides has been developed. 
DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. log Kow) Reference (Algal 96-h EC50)

CBI CBI 156 -0.54 1.1 306 0.29 P98-____

000000-00-0 (rel-(2R,3S)-3-(2- 330 2.8 3.5 2.3 -2.16 8e-13697

CBI CBI 228 3.3 3.7 3.29 3.5 -1.81 Aster P95-____

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Epoxides, Mono 8/3/2006 

FISH ChV 

ESTIMATED TOXICITY: 

The fish chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.3567 (log Kow) - 3.4162 

The ChV is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of Determination 

(R2

) = 0.8582. To convert the ChV from mM/L to mg/L, multiply by the molecular weight 

of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Mono, Fish ChV

y = -0.3567x - 3.4162

R2

 = 0.8582

n = 2 + 1

-8.00

-6.00

-4.00

-2.00

0.00

2.00

4.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for monoepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 
Monoepoxides that may be significantly more toxic than predicted by this SAR based on 

the fish 14-d LC50 SAR, are epichlorohydrin, and epibromohydrin. 

Endrin has an excess toxicity of over 33,000 times the value predicted by this SAR. 

Diepoxides are significantly more toxic than predicted by this SAR and a SAR for 

diepoxides has been developed. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. log Kow) Reference (Fish ChV)

000000-00-0 chlorophenyl)-2-(4- 330 2.8 3.5 0.017 -4.29 8e-13697

000000-00-0 (rel-(2R,3S)-3-(2- 330 2.8 3.5 0.003 -5.04 8e-13697

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Epoxides, Mono 8/3/2006 

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the epoxides, mono daphnid chronic value (ChV) 

SAR. Prediction for this endpoint were estimated using the acute-to-chronic ratio and 

were based on the acute daphnid SAR for expoxides, mono. The SAR equation used to 

estimate toxicity is: 

Log ChV (mmol/L) = -0.6786 (log Kow) - 0.2613 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Mono, Daphnia ChV

y = -0.6786x - 0.2613

n = 0 + 2

-6

-4

-2

0

2

4

6

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for monoepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

Monoepoxides that may be significantly more toxic than predicted by this SAR based on 

the fish 14-d LC50 SAR, are epichlorohydrin, and epibromohydrin. 
Endrin has an excess toxicity of over 33,000 times the value predicted by this SAR. 

Diepoxides are significantly more toxic than predicted by this SAR and a SAR for 

diepoxides has been developed. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. log Kow) Reference (Daphnia ChV)

D48 SAR 0 0 -0.2613 1/10 D48 Epoxides, mono SAR

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Epoxides, Mono 8/3/2006 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.6111 (log Kow) + 0.5084 

The ChV is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination 

(R2

) = N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of 

the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, mono, Algal ChV

y = -0.6111x + 0.5084

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for monoepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 
Monoepoxides that may be significantly more toxic than predicted by this SAR based on 

the fish 14-d LC50 SAR, are epichlorohydrin, and epibromohydrin. 

Endrin has an excess toxicity of over 33,000 times the value predicted by this SAR. 

Diepoxides are significantly more toxic than predicted by this SAR and a SAR for 

diepoxides has been developed. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. log Kow) Reference (Algal ChV)

CBI CBI 156 -0.54 1.1 107 -0.16 P98-____

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Epoxides, Mono Acid Substituted 11/2007 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.531 (log Kow) + 1.1 

The LC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination (R2

) = 

N/A. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: >6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Mono Acid Substituted, Fish 96-h LC50

y = -0.531x + 1.1

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for monoepoxides with an acid substitution. Input 

predicted log Kow of free acid from EPIWIN. 

LIMITATIONS: 

Not known at this time. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

10.6X 0 1.10 Monoepoxides F96 SAR

2443-39-2 9,10-Epoxystearic acid 298 5.1 6.4 1.5 -2.30 Leach and Thakore, 1975

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Leach JM, Thakore AN. 1975. Isolation and identification of constituents toxic to juvenile Rainbow 

trout (Salmo gairdneri) in caustic extraction effluents from Kraft pulp mill. 
SAR Epoxides, Mono Acid Substituted 11/2007 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

No adequate data were available for the acid-substituted monoepoxides daphnid acute toxicity 

SAR. Predictions for this endpoint were estimated using the acute daphnid SAR for monoesters. 

The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.68 (log Kow) + 1.8 

The LC50 is in millimoles per liter (mM/L). To convert the LC50 from mM/L to mg/L, multiply by 

the molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Mono Acid Substituted, Daphnia 48-h LC50

y = -0.68x + 1.8

n = 0 + 2

-6

-4

-2

0

2

4

6

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for monoepoxides with an acid substitution. Input 

predicted log Kow of free acid from EPIWIN. 

LIMITATIONS: 

Not known at this time. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

10.6X 0 1.8 Monoepoxides D48 SAR

10.6X 5 -1.60 Monoepoxides D48 SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Epoxides, Mono Acid Substituted 11/2007 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

No adequate data were available for the acid-substituted monoepoxides green algae acute 

toxicity SAR. Predictions for this endpoint were estimated using the acute green algae SAR for 

monoesters. The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.6875 (log Kow) + 1.8 

The EC50 is in millimoles per liter (mM/L). To convert the EC50 from mM/L to mg/L, multiply by 

the molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Mono Acid Substituted, Algal 96-h EC50

y = -0.6875x + 1.8

n = 0 + 2

-6

-4

-2

0

2

4

6

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for monoepoxides with an acid substitution. Input 

predicted log Kow of free acid from EPIWIN. 

LIMITATIONS: 

Not known at this time. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

10.6X 0 1.8 Monoepoxides GA96 SAR

10.6X 6.4 -2.60 Monoepoxides GA96 SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation
REFERENCES: 
SAR Epoxides, Mono Acid Substituted 11/2007 

FISH ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the acid-substituted monoepoxides fish chronic value (ChV) 

SAR. Predictions for this endpoint were estimated using the fish ChV SAR for monoesters. The 

SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.35 (log Kow) - 2.4 

The ChV is in millimoles per liter (mM/L); N = 0 + 2; and the Coefficient of Determination (R2

) = 

N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Mono Acid Substituted, Fish ChV

y = -0.35x - 2.4

n = 0 + 2

-6

-4

-2

0

2

4

6

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for monoepoxides with an acid substitution. Input 

predicted log Kow of free acid from EPIWIN. 

LIMITATIONS: 

Not known at this time. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

10.6X 0 -2.4 Monoepoxides FChV SAR

10.6X 8 -5.20 Monoepoxides FChV SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Epoxides, Mono Acid Substituted 11/2007 

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the acid-substituted monoepoxides daphnid chronic value 

(ChV) SAR. Predictions for this endpoint were estimated using the daphnid ChV SAR for 

monoesters. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.6825 (log Kow) + 0.76 

The ChV is in millimoles per liter (mM/L); N = 0 + 2; and the Coefficient of Determination (R2

) = 

N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides Mono Acid Substituted, Daphnia ChV

y = -0.6825x + 0.76

n = 0 + 2

-8

-6

-4

-2

0

2

4

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for monoepoxides with an acid substitution. Input 

predicted log Kow of free acid from EPIWIN. 

LIMITATIONS: 

Not known at this time. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

10.6X 0 0.76 Monoepoxides DChV SAR

10.6X 8 -4.70 Monoepoxides DChV SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Epoxides, Mono Acid Substituted 11/2007 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the acid-substituted monoepoxides green algae chronic 

value (ChV) SAR. Predictions for this endpoint were estimated using the green algae ChV SAR 

for monoesters. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.6125 (log Kow) + 1.5 

The ChV is in millimoles per liter (mM/L); N = 0 + 2; and the Coefficient of Determination (R2

) = 

N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Mono Acid Substituted, Algal ChV

y = -0.6125x + 1.5

n = 0 + 2

-6

-4

-2

0

2

4

6

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for monoepoxides with an acid substitution. Input 

predicted log Kow of free acid from EPIWIN. 

LIMITATIONS: 

Not known at this time. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

10.6X 0 1.5 Monoepoxides GAChV SAR

10.6X 8 -3.40 Monoepoxides GAChV SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Epoxides, Poly 8/3/2006 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

No adequate data were available for the polyepoxides SAR fish acute (96-hour) toxicity 

endpoint. Predictions for this endpoint are based on the polyepoxides SAR for the 

freshwater fish 14-d LC50 endpoint. The SAR equation used to estimate toxicity is: 

Log 14-d LC50 (mmol/L) = -0.3487 (log Kow) - 1.3539 

The LC50 is in millimoles per liter (mM/L). To convert the LC50 from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 5 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Poly, Fish 96-h LC50

F14-d Polyepoxides SAR 

Equation

y = -0.3487x - 1.3539

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for polyepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 5, or if the compound is solid and the LC50 exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. log Kow) Reference (Fish 96-h LC50)

Kow Limit 5 5 -2.65 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

000000-00-0

Diglycidyl ether of 

bisphenol A 340 3.1 3.8 5.3 * * - Bailey and Rhinehart, 1976

CBI CBI 334 4.2 5.1 * * P01-____

CBI CBI 368 4.9 5.5 *1.18 *-2.49 L96-____; P88-____; F48

CBI CBI 609 7.1 7.7 * * P91-____ precursor

Data Not Included in SAR:

000000-00-0 1,3,5-Triazine-2,4,6(1H,3H,5 297 MF 1.2 0.457 >77 >-0.59 L00129 8e-11501; inequality

* indicates no effects at saturation

REFERENCES: 

Bailey, R.E. and W.L. Rhinehart. 1976. Evaluation of D.E.R. 331, diglycidyl ether of 

bisphenol-A, in the aquatic environment. R&D Report D0004653. Midland, MI: The Dow 

Chemical Company. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Epoxides, Poly 8/3/2006 

FISH 14-day LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 14-day LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 14-d LC50 (mmol/L) = -0.3487 (log Kow) - 1.3539 

The LC50 is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of 

Determination (R2

) = 0.87. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 6.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Poly, Fish 14-d LC50

y = -0.3487x - 1.3539

R2

 = 0.87

n = 2 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 14-d LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for polyepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 6.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 14-d 

LC50 

(mg/L)

Log Fish 14-d 

LC50 

(mmol/L) Reference (Meas. log Kow) Reference (Fish 14-d LC50)

1464-53-5 1,3-Butadiene diepoxide 86 -1.8 -0.58 -0.28 2.66 -1.51 Deneer et al., 1988 Deneer et al., 1988

2426-07-5 1,2,7,8-Diepoxyoctane 142 -0.2 1.4 6.64 -1.33 Deneer et al., 1988

Kow Limit 6 6 -3.60 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Deneer, J.W., Sinnige, T.L., Seinen, W., and J.L.M. Hermens. 1988. A quantitative 

structure-activity relationship for the acute toxicity of some epoxy compounds to the 

guppy. Aquatic Toxicology. 13: 195-204. 
SAR Epoxides, Poly 8/3/2006 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.5144 (log Kow) - 0.1579 

The LC50 is in millimoles per liter (mM/L); N = 2 + 3; and the Coefficient of 

Determination (R2

) = 0.999. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Poly, Daphnia 48-h LC50

y = -0.5144x - 0.1579

R2

 = 0.999

n = 2 + 3

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for polyepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. log Kow)

Reference (Daphnia 48-h 

LC50)

CBI CBI 297 MF 1.2 0.457 46 -0.81 L-00-____ L-00-____

CBI CBI 297 MF 1.2 0.457 54 -0.74 L-00-____ L-00-____

Kow Limit 5 5 -2.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

000000-00-0

Diglycidyl ether of 

bisphenol A 340 3.1 3.8 5.3 * * - Bailey and Rhinehart, 1976

CBI CBI 334 4.2 5.1 * * P01-____

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Bailey, R.E. and W.L. Rhinehart. 1976. Evaluation of D.E.R. 331, diglycidyl ether of 

bisphenol-A, in the aquatic environment. R&D Report D0004653. Midland, MI: The Dow 

Chemical Company. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Epoxides, Poly 7/2008 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

No adequate data were available for the polyepoxides SAR green algae toxicity 

endpoint. Predictions for this endpoint are based on the green algae SAR for monoepoxides. The determined equation used to estimate toxicity is: 

Log 48-h EC50 (mmol/L) = -0.6934 (log Kow) + 0.7712 

The LC50 is in millimoles per liter (mM/L). To convert the LC50 from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Mono, Algal 96-h EC50

y = -0.6934x + 0.7712

R2

 = 0.9458

n = 3 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC5

0

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for polyepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

REFERENCES: 
SAR Epoxides, Poly 8/3/2006 

FISH ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the polyepoxides fish chronic value (ChV) SAR. 

Predictions for this endpoint were estimated using the acute-to-chronic ratio and were 

based on the acute 14-day fish SAR for polyepoxides. The SAR equation used to 

estimate toxicity is: 

Log ChV (mmol/L) = -0.4895 (log Kow) – 2.3539 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Poly, Fish ChV

y = -0.4895x - 2.3539

n = 0 + 2

-8.00

-6.00

-4.00

-2.00

0.00

2.00

4.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for polyepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 8, or if the compound is solid and the LC50 exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. log Kow) Reference (Fish ChV)

1/10 F14-d SAR 0 0 -2.35 1/10 F14-d Polyepoxide SAR

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Epoxides, Poly 8/3/2006 

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the polyepoxides daphnid chronic value (ChV) 

SAR. Predictions for this endpoint were estimated using the acute-to-chronic ratio and 

were based on the acute daphnid SAR for polyepoxides. The SAR equation used to 

estimate toxicity is: 

Log ChV (mmol/L) = -0.5665 (log Kow) - 1.1579 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Poly, Daphnia ChV

y = -0.5665x - 1.1579

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for polyepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. log Kow) Reference (Daphnia ChV)

1/10 D48 Epoxides, poly 0 0 -1.16 D48 Epoxides, poly

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Epoxides, Poly 7/2008 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the polyepoxides SAR green algae toxicity 

endpoint. Predictions for this endpoint are based on the green algae SAR for monoepoxides. The determined equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.6111 (log Kow) + 0.5084 

The LC50 is in millimoles per liter (mM/L). To convert the LC50 from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, mono, Algal ChV

y = -0.6111x + 0.5084

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for polyepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

REFERENCES: 
SAR Esters (Phosphate) 11/2007 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.7913 (log Kow) + 1.2105 

The LC50 is in millimoles per liter (mM/L); N = 18 + 4; and the Coefficient of Determination (R2

) = 

0.8915. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters (phosphate), Fish 96-h LC50

y = -0.7913x + 1.2105

R2

 = 0.8915

n = 18 + 4

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following classes of phosphate esters all of 

which are weak acetylcholinesterase inhibitors: 

 1. Tri-alkyl phosphate esters 

 2. Tri-phenyl phosphate esters 

 3. Halogenated tri-alkyl phosphate esters 

 4. Halogenated tri-phenyl phosphate esters 

Some halogenated tri-alkylphosphate esters may be significantly more toxic than predicted by this 

SAR as a result of their strong acetylcholinesterase and cholinesterase inhibition. These include: 

 1. 1,2-dibromoethyldiethyl phosphate ester - 400 X 

 2. 1,2-dichloroethyldiethyl phosphate ester - approx. 30 X 
LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

512-56-1 Trimethyl phosphate 140 -0.46 -0.60 -0.65 7010 1.70 Hansch & Leo, 1985 DUL

115-96-8

Tris(betachloroethyl) 

phosphate 285 0.8 1.6 1.4 90 -0.50 Chem Inspect Test Inst, 1992

US EPA (1991)/Nabholz, 1985 

and 1986

115-96-8

Tris(betachloroethyl) 

phosphate 286 0.8 1.6 1.4 210 -0.13 Chem Inspect Test Inst, 1992

US EPA (1991)/Nabholz, 1985 

and 1986

1080-32-6 Diethyl benzylphosphonate 228 1.8 2.1 336 0.17 DUL

78-51-3

Tris(2-

butoxyethyl)phosphate 398 4.3 3.0 3.8 11.2 -1.55 Chem Inspect Test Inst, 1992 DUL

26604-51-3

Tris(dichloropropyl) 

phosphate 431 3.0 3.6 3.6 -2.08

US EPA (1991)/Nabholz, 1985 

and 1986

26604-51-3 Tris(dichloropropyl) 431 3.0 3.6 5.1 -1.93 US EPA (1991)/Nabholz, 1985 

126-73-8 Tributyl phosphate 266 3.7 3.8 4.0 11 -1.38 Hansch & Leo, 1985 DUL/Nabholz, 1985 and 1986

126-73-8 Tributyl phosphate 266 3.7 3.8 4.0 8.18 -1.51 Hansch & Leo, 1985 DUL/Nabholz, 1985 and 1986

126-73-8 Tributyl phosphate 266 3.7 3.8 4.0 8.8 -1.48 Hansch & Leo, 1985

US EPA (1991)/Nabholz, 1985 

and 1986

126-73-8 Tributyl phosphate 266 3.7 3.8 4.0 9.6 -1.44 Hansch & Leo, 1985

US EPA (1991)/Nabholz, 1985 

and 1986

126-73-8 Tributyl phosphate 266 3.7 3.8 4.0 11.8 -1.35 Hansch & Leo, 1985

US EPA (1991)/Nabholz, 1985 

and 1986

126-73-8 Tributyl phosphate 266 3.7 3.8 4.0 11.4 -1.37 Hansch & Leo, 1985

US EPA (1991)/Nabholz, 1985 

and 1986

126-72-7

Tris(2,3-dibromopropyl) 

phosphate 698 3.7 4.2 4.3 1.33 -2.72 Sangster, 1994 (avg)

US EPA (1991)/Nabholz, 1985 

and 1986

126-72-7

Tris(2,3-dibromopropyl) 

phosphate 698 3.7 4.2 4.3 1.45 -2.68 Sangster, 1994 (avg)

US EPA (1991)/Nabholz, 1985 

and 1986

115-86-6 Triphenyl phosphate 326 4.5 4.7 4.59 0.87 -2.57 Hansch & Leo, 1985 DUL

115-86-6 Triphenyl phosphate 326 4.5 4.7 4.59 0.7 -2.67 Hansch & Leo, 1985 US EPA (1991)

115-86-6 Triphenyl phosphate 326 4.5 4.7 4.59 1.2 -2.43 Hansch & Leo, 1985 US EPA (1991)

Kow Limit 5 5 -2.65 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

26444-49-5 Diphenyl cresyl phosphate 340 5.3 5.2

3.7 @ 

25C 1.3 *-2.42 MITI SIDS

68952-35-2 Tricresyl phosphate 368 5.1 6.3 0.75 *-2.69 8(e)-4458

CBI CBI 350 6.7 6.8 * P95-____

Data Not Included in SAR:

CBI CBI 503 3.3 -0.47 0.20 >2400 0.68 CBI CBI

CBI CBI 503 3.3 -0.47 0.20 >2100 0.62 CBI CBI

78-40-0 Triethyl phosphate 182 0.57 0.87 0.8 >100 >0.26 Hansch & Leo, 1985 Ewell et al., 1986

75431-49-1 Tris (2,6-dichlorophenyl) 533 9.1 8.6 6 -1.95 DUL; NOEC

* indicates no effects at saturation

REFERENCES: 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990 Acute toxicities of 

organic chemicals to Fathead minnows (Pimephales promelas). Superior, WI: Center for Lake 

Superior Environmental Studies, University of Wisconsin-Superior. Volume 1-5. [Note: the five 

volumes have different author sequence & publication years; DUL] 

Ewell WS, Gorsuch JW, Kringle RO, Robillard KA, and Spiegel RC. 1986. Simultaneous evolution 

of the acute effects of chemicals on seven aquatic species. Environ. Toxicol. Chem. 5:831-840. 

Nabholz JV. 1985. Environmental Hazard Assessment of PMN __-____. Washington DC: 

Environmental Review Division (TS-796), Office of Toxic Substances, United States 

Environmental Protection Agency, 20460-0001. 
Nabholz JV. 1986. Addendum to SAR for Halogenated Alkyl Phosphate Esters. Washington DC: 

Environmental Effects Branch, Health and Environmental Review Division (TS-796), Office of 

Toxic Substances, United States Environmental Protection Agency, 20460-0001. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 1991. OTS PMN ECOTOX. Washington, DC: 

Office of Toxic Substances, USEPA. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

 
SAR Esters (Phosphate) 11/2007 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = - 0.5003 (log Kow) + 0.079 

The LC50 is in millimoles per liter (mM/L); N = 3 + 4; and the Coefficient of Determination (R2

) = 

0.7039. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters (phosphate), Daphnia 48-h LC50

y = -0.5003x + 0.079

R2

 = 0.7039

n = 3 + 4

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC5

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for the following classes of phosphate esters all of 

which are weak acetylcholinesterase inhibitors: 

 1. Tri-alkyl phosphate esters 

 2. Tri-phenyl phosphate esters 

 3. Halogenated tri-alkyl phosphate esters 

 4. Halogenated tri-phenyl phosphate esters 

Some halogenated tri-alkylphosphate esters are significantly more toxic than predicted by this 

SAR as a result of their strong acetylcholinesterase and cholinesterase inhibition. These include: 

 1. 1,2-dibromoethyldiethyl phosphate ester - 400 X 

 2. 1,2-dichloroethyldiethyl phosphate ester - approx. 30 X 

LIMITATIONS: 
If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

CBI CBI 503 3.3 -0.47 0.2 117 -0.63 Unknown CBI

78-40-0 Triethyl phosphate 182 0.57 0.87 0.8 330 0.26 Hansch & Leo, 1985 SIDS

78-40-0 Triethyl phosphate 182 0.57 0.87 0.8 350 0.28 Hansch & Leo, 1985 SIDS

Kow Limit 5 5 -2.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

68952-35-2 Tricresyl phosphate 368 5.1 6.3 0.27 *-3.13 8(e)-4458

CBI CBI 350 6.7 6.8 * P95-____

68937-41-7

Phenol, Isopropylated, 

phosphate (3:1) 326 8.7 9.1 0.83 -2.59 8(e)-4483

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

SIAR. 1998. SIDS Initial Assessment Report. SIAR for the 5th SIAM. Triethyl phosphate. Sponsor 

country: NS. 

SciFinder. 1997. http://www.cas.org/SCIFINDER

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 
SAR Esters (Phosphate) 11/2007 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.7459 (log Kow) + 1.3434 

The EC50 is in millimoles per liter (mM/L); N = 2 + 2; and the Coefficient of Determination (R2

) = 

1. To convert the EC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters (phosphate), Algal 96-h EC50

y = -0.7459x + 1.3434

R2

 = 1

n = 2 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following classes of phosphate esters all of 

which are weak acetylcholinesterase inhibitors: 

 1. Tri-alkyl phosphate esters 

 2. Tri-phenyl phosphate esters 

 3. Halogenated tri-alkyl phosphate esters 

 4. Halogenated tri-phenyl phosphate esters 

Some halogenated tri-alkylphosphate esters may be significantly more toxic than predicted by this 

SAR as a result of their strong acetylcholinesterase and cholinesterase inhibition. These include: 
 1. 1,2-dibromoethyldiethyl phosphate ester - 400 X 

 2. 1,2-dichloroethyldiethyl phosphate ester - approx. 30 X 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

78-40-0 Triethyl phosphate 182 0.57 0.87 0.8 900.8 0.69 SIDS

26444-49-5 Diphenyl cresyl phosphate 340 5.3 5.2

3.7 @ 

25C 0.99 -2.54 MITI SIDS

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 350 6.7 6.8 * P95-____

Data Not Included in SAR:

CBI CBI 503 3.3 -0.47 0.2 >700 >0.14 CBI CBI

* indicates no effects at saturation

REFERENCES: 

SciFinder. 1997. http://www.cas.org/SCIFINDER

SIAR. 1998. SIDS Initial Assessment Report. SIAR for the 5th SIAM. Triethyl phosphate. Sponsor 

country: NS. 

SIAR. 1998. SIDS Initial Assessment Report. SIAR for the 7th SIAM. Diphenyl cresyl phosphate. 

Sponsor country: Japan. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 
SAR Esters (Phosphate) 11/2007 

FISH ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the phosphate esters fish chronic value (ChV) SAR 

endpoint. Predictions for this endpoint were estimated using the acute-to-chronic ratio, and were 

based on the acute fish SAR for phosphate esters. The SAR equation used to estimate toxicity 

is: 

Log ChV (mmol/L) = -0.8101 (log Kow) + 0.2105 

The ChV is in millimoles per liter (mM/L); N = 0 + 2; and the Coefficient of Determination (R2

) = 

N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters (phosphate), Fish ChV

y = -0.8101x + 0.2105

n = 0 + 2

-7.00

-5.00

-3.00

-1.00

1.00

3.00

5.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following classes of phosphate esters all of 

which are weak acetylcholinesterase inhibitors: 

 1. Tri-alkyl phosphate esters 

 2. Tri-phenyl phosphate esters 

 3. Halogenated tri-alkyl phosphate esters 

 4. Halogenated tri-phenyl phosphate esters 

Some halogenated tri-alkylphosphate esters may be significantly more toxic than predicted by this 

SAR as a result of their strong acetylcholinesterase and cholinesterase inhibition. These include: 

 1. 1,2-dibromoethyldiethyl phosphate ester - 400 X 
 2. 1,2-dichloroethyldiethyl phosphate ester - approx. 30 X 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

0 0 0.21 1/10 F96 Phosphate Esters 

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

115-86-6

Triphenyl ester phosphoric 

acid 326 4.5 4.7 4.59 0.087-0.23 -3.6- -3.2 Hansch et al., 1995 8(e)-9435

1241-94-7

2-Ethylhexyl diphenyl 

phosphate (92%) 362 5.8 6.3 5.73.0212-0.0508 -4.2- -3.9 Hansch et al., 1995 8(e)-12070

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W.
SAR Esters (Phosphate) 11/2007 

DAPHNID ChV 

ESTIMATED TOXICITY: 

The daphnid chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.8084 (log Kow) + 0.7775 

The ChV is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination (R2

) = 

N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters (phosphate), Daphnia ChV

y = -0.8084x + 0.7775

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following classes of phosphate esters all of 

which are weak acetylcholinesterase inhibitors: 

 1. Tri-alkyl phosphate esters 

 2. Tri-phenyl phosphate esters 

 3. Halogenated tri-alkyl phosphate esters 

 4. Halogenated tri-phenyl phosphate esters 

Some halogenated tri-alkylphosphate esters may be significantly more toxic than predicted by this 

SAR as a result of their strong acetylcholinesterase and cholinesterase inhibition. These include: 

 1. 1,2-dibromoethyldiethyl phosphate ester - 400 X 

 2. 1,2-dichloroethyldiethyl phosphate ester - approx. 30 X 
LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

126-73-8 Tributyl phosphate 266 3.5 3.8 4 1.35 -2.29 Hansch & Leo, 1985

TSCA Sect. 4, DCN: 

409121292

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

29761-21-5 Diphenyl isodeyl phosate 390 6.9 7.3 0.0038-0.0076 -5.01- -4.71 8(e)-10004

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 
SAR Esters (Phosphate) 11/2007 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -1.4204 (log Kow) + 6.9829 

The ChV is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of Determination (R2

) = 

0.9771. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters (phosphate), Algal ChV

y = -1.4204x + 6.9829

R2

 = 0.9771

n = 2 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following classes of phosphate esters all of 

which are weak acetylcholinesterase inhibitors: 

 1. Tri-alkyl phosphate esters 

 2. Tri-phenyl phosphate esters 

 3. Halogenated tri-alkyl phosphate esters 

 4. Halogenated tri-phenyl phosphate esters 

Some halogenated tri-alkylphosphate esters may be significantly more toxic than predicted by this 

SAR as a result of their strong acetylcholinesterase and cholinesterase inhibition. These include: 
 1. 1,2-dibromoethyldiethyl phosphate ester - 400 X 

 2. 1,2-dichloroethyldiethyl phosphate ester - approx. 30 X 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

CBI CBI 350 6.7 6.8 0.02 -2.53 P95-____

CBI CBI 350 6.7 6.8 0.01 -2.83 P95-____

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 
SAR Esters (Phosphinates) 8/8/2006 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.2916 (log Kow) - 1.1919 

The LC50 is in millimoles per liter (mM/L); N = 1 + 2; and the Coefficient of 

Determination (R2

) = N/A. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Phosphinate Esters, Fish 96-h LC50

y = -0.2916x - 1.1919

n = 1 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for phosphinate esters. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

CBI CBI 261 MF 0.38 1.72 13 -1.30 P96-____

Kow Limit 5 5 -2.65 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 423 8 10 * P-90-____

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Esters (Phosphinates) 8/8/2006 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.2547 (log Kow) - 1.4565 

The LC50 is in millimoles per liter (mM/L); N = 1 + 2; and the Coefficient of 

Determination (R2

) = N/A. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Phosphinate Esters, Daphnia 48-h LC50

y = -0.2547x - 1.4565

n = 1 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for phosphinate esters. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

CBI CBI 261 MF 0.38 1.72 7.3 -1.55 P96-____

Kow Limit 5 5 -2.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 423 8 10 * P-90-____

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Esters (Phosphinates) 8/8/2006 

GREEN ALGAE 16-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.2284 (log Kow) - 1.9681 

The EC50 is in millimoles per liter (mM/L); N = 1 + 2; and the Coefficient of 

Determination (R2

) = N/A. To convert the EC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Phosphinate Esters, Algal 16-h EC50

y = -0.2284x - 1.9681

n = 1 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 16-h EC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for phosphinate esters. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 16-h 

EC50 

(mg/L)

Log Algal 16-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 16-h EC50)

CBI CBI 261 MF 0.38 1.72 2.3 -2.05 P96-____

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 423 8 10 * P-90-____

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Esters (Phosphinates) 8/8/2006 

FISH ChV 

ESTIMATED TOXICITY: 

No adequate data were available for phosphinate esters fish chronic value (ChV) SAR. 

Predictions for this endpoint were estimated using the acute-to-chronic ratio and were 

based on the acute fish SAR for phosphinate esters. The SAR equation used to 

estimate toxicity is: 

Log ChV (mmol/L) = -0.5206 (log Kow) - 2.1049 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Phosphinate Esters, Fish ChV

y = -0.5206x - 2.1049

n = 0 + 2

-8.00

-6.00

-4.00

-2.00

0.00

2.00

4.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for phosphinate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

CBI CBI 261 MF 0.38 1.72 1.3 -2.30

P96-____; 1/10 F96 

Phosphinate SAR

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Esters (Phosphinates) 8/8/2006 

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for phosphinate esters daphnid chronic value (ChV) 

SAR. Predictions for this endpoint were estimated using the acute-to-chronic ratio and 

were based on the acute daphnid SAR for phosphinate esters. The SAR equation used 

to estimate toxicity is: 

Log ChV (mmol/L) = -0.4092 (log Kow) - 2.416 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Phosphinate Esters, Daphnia ChV

y = -0.4092x - 2.416

n = 0 + 2

-8.00

-6.00

-4.00

-2.00

0.00

2.00

4.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for phosphinate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

CBI CBI 261 MF 0.38 1.72 0.7 -2.57

P96-____; D48 Phosphinate 

esters SAR

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Esters (Phosphinates) 8/8/2006 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.1264 (log Kow) - 3.3686 

The ChV is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination 

(R2

) = N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of 

the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Phosphinate Esters, Algal ChV

y = -0.1264x - 3.3686

n = 1 + 1

-8.00

-6.00

-4.00

-2.00

0.00

2.00

4.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for phosphinate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

CBI CBI 261 MF 0.38 1.72 0.1 -3.42 P96-____

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Esters (Phosphinates) 8/8/2006 

FISH (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The saltwater fish 96-h LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.2963 (log Kow) - 1.2285 

The LC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of 

Determination (R2

) = N/A. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Phosphinate Esters, Fish (SW) 96-h LC50

y = -0.2963x - 1.2285

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) 96-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for phosphinate esters. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

96-h LC50 

(mg/L)

Log Fish 

(SW) 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Fish SW 96-h 

LC50)

CBI CBI 261 MF 0.38 1.72 11.9 -1.34 P96-____

Kow Limit 5 5 -2.71 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Esters (Phosphinates) 8/8/2006 

MYSID SHRIMP (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The saltwater mysid shrimp 96-h LC50 values used to develop this SAR were measured 

and the octanol water partition coefficients (Kow) were calculated using the computer 

program, KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.2914 (log Kow) - 2.0531 

The LC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of 

Determination (R2

) = N/A. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Phosphinate Esters, Mysid (SW) 96-h LC50

y = -0.2914x - 2.0531

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid (SW) 96-h LC50 (mmol/

APPLICATION: 

This SAR may be used to estimate toxicity for phosphinate esters. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Mysid (SW) 

96-h LC50 

(mg/L)

Log Mysid 

(SW) 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Mysid SW 96-h 

LC50)

CBI CBI 261 MF 0.38 1.72 1.79 -2.16 P96-____

Kow Limit 5 5 -3.51 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Esters (Phosphinates) 8/8/2006 

FISH (SW) ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the phosphinate esters saltwater fish chronic value 

(ChV) SAR. Predictions for this endpoint were estimated using the acute-to-chronic ratio 

and were based on the acute saltwater fish SAR for phosphinate esters. The SAR 

equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.314 (log Kow) - 2.2181 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Phosphinate Esters, Fish (SW) ChV

y = -0.314x - 2.2181

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for phosphinate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

ChV (mg/L)

Log Fish 

(SW) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish SW ChV)

CBI CBI 261 MF 0.38 1.72 1.2 -2.34

P96-____; 1/10 F96 (SW) 

Phosphinate esters SAR

Kow Limit 8 8 -4.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Esters (Phosphinates) 8/8/2006 

MYSID SHRIMP (SW) ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the phosphinate esters mysid shrimp chronic value 

(ChV) SAR. Predictions for this endpoint were estimated using the acute-to-chronic ratio 

and were based on the acute mysid shrimp SAR for phosphinate esters. The SAR 

equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.778 (log Kow) - 2.8657 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Phosphinate Esters, Mysid (SW) ChV

y = -0.778x - 2.8657

n = 0 + 2

-10.00

-8.00

-6.00

-4.00

-2.00

0.00

2.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid (SW) ChV (mmol/

APPLICATION: 

This SAR may be used to estimate toxicity for phosphinate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Mysid (SW) 

ChV (mg/L)

Log Mysid 

(SW) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Mysid SW ChV)

CBI CBI 261 MF 0.38 1.72 0.18 -3.16

P96-____; 1/10 M48 (SW) 

Phosphinate esters SAR

Kow Limit 8 8 -9.09 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Esters, Monothiophosphates 8/8/2006 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.5896 (log Kow) + 0.0471 

The LC50 is in millimoles per liter (mM/L); N = 8 + 1; and the Coefficient of 

Determination (R2

) = 0.7707. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Monothiophosphates, Fish 96-h LC50

y = -0.5896x + 0.0471

R2

 = 0.7707

n = 8 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for monothiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

CBI CBI 167 MF -0.32 2.6 780 0.67 Shake flask method P89-____

CBI CBI 179 0.45 -0.29 0.28 35 -0.71 Hansch et al., 1995 P89-____ (analog)

115-90-2 Fensulfothion 308 2.2 2.4 2.2 43.2 -0.85 Hansch & Leo, 1985 DUL

8065-48-3 Demeton 258 MF 3.2 16 -1.21 DUL

333-41-5 Diazinon 304 3.5 3.9 3.8 9.35 -1.51 Hansch & Leo, 1985 DUL

2104-64-5

o-Ethyl-o(pnitrophenylphenyl)phospho

nothiolate (EPN) 323 4.6 4.5 4.8 0.0786 -3.61 Chem Inspect Test Inst., 1992 DUL

2921-88-2 Chlorpyrifos 351 4.4 4.7 4.96 0.2 -3.24 Sangster, 1994 DUL

2921-88-2 Chlorpyrifos 351 4.4 4.7 4.96 0.506 -2.84 Sangster, 1994 DUL

Kow Limit 5 5 -2.65 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990. Acute 

toxicities of organic chemicals to Fathead minnows (Pimephales promelas). Superior, 

WI: Center for Lake Superior Environmental Studies, University of Wisconsin-Superior. 

Volume 1-5. [note: the five volumes have different author sequence & publication years; 

DUL] 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity 

data files: University of Wisconsin-Superior (UWS) and ORD Environmental Research 

Laboratory, Duluth, MN (ERL-D) research team. Computer printout from Environmental 

Effects Branch, HERD, U.S. EPA, Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Esters, Monothiophosphates 8/8/2006 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.4822 (log Kow) - 0.3216 

The LC50 is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of 

Determination (R2

) = 0.9009. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Monothiophosphates, Daphnia 48-h LC50

y = -0.4822x - 0.3216

R2

 = 0.9009

n = 2 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC5

(mmol/L)

APPLICATION: 

 This SAR may be used to estimate toxicity for monothiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

CBI CBI 167 MF -0.32 2.6 350 0.32 Shake flask method P89-____

CBI CBI 179 0.45 -0.29 0.28 38 -0.67 Hansch et al., 1995 P89-____ (analog)

Kow Limit 5 5 -2.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Esters, Monothiophosphates 8/8/2006 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.4678 (log Kow) - 0.5705 

The EC50 is in millimoles per liter (mM/L); N = 5 + 1; and the Coefficient of 

Determination (R2

) = 0.9003. To convert the EC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Monothiophosphates, Algal 96-h EC50

y = -0.4678x - 0.5705

R2

 = 0.9003

n = 5 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for monothiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

CBI CBI 167 MF -0.32 2.6 280 0.22 Shake flask method P89-____

CBI CBI 179 0.45 -0.29 0.28 17 -1.02 Hansch et al., 1995 P89-____ (analog)

2310-17-0 Phosalone 368 4.5 4.3 4.38 1.12 -2.52 Hansch, C etal., 1995 Graff, L et al., 2003

2310-17-0 Phosalone 368 4.5 4.3 4.38 0.42 -2.94 Hansch, C etal., 1996 Graff, L et al., 2003

2310-17-0 Phosalone 368 4.5 4.3 4.38 1.26 -2.47 Hansch, C etal., 1997 Graff, L et al., 2003

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

Graff L., Isnard P., Cellier P., Bastide J., Cambon J.P., Narbonne J.F., Budzinski H., 

Vasseur P.. 2003. Toxicity of chemicals to microalgae in river and in standard waters. 

Environ Toxicol Chem 22(6): 1368-1379. 
SAR Esters, Monothiophosphates 8/8/2006 

FISH ChV 

ESTIMATED TOXICITY: 

The fish chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.7527 (log Kow) - 0.4553 

The ChV is in millimoles per liter (mM/L); N = 3 + 1; and the Coefficient of Determination 

(R2

) = 0.9371. To convert the ChV from mM/L to mg/L, multiply by the molecular weight 

of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Monothiophosphates, Fish ChV

y = -0.7527x - 0.4553

R2

 = 0.9371

n = 3 + 1

-7.00

-5.00

-3.00

-1.00

1.00

3.00

5.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for monothiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

115-90-2 Fensulfothion 308 2.2 2.4 2.2 6.69 -1.66 Hansch, C et al., 1995 DUL

298-00-0 Methyl Parathion 263 2.8 2.8 2.86 0.35 -2.88 Hansch, C et al., 1995 DUL

2104-64-5

o-Ethyl-o(pnitrophenylphenyl)phospho

nothiolate (EPN) 323 4.6 4.5 4.78 0.0149 -4.34 Chem Inspect Test Inst., 1992 DUL

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity 

data files: University of Wisconsin-Superior (UWS) and ORD Environmental Research 

Laboratory, Duluth, MN (ERL-D) research team. Computer printout from Environmental 

Effects Branch, HERD, U.S. EPA, Washington, DC. [DUL] 
SAR Esters, Monothiophosphates 8/8/2006 

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the monothiophosphate esters daphnid chronic 

value (ChV) SAR. Predictions for this endpoint were estimated using the acute-tochronic ratio, and were based on the acute daphnid SAR for monothiophosphate esters. 

The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.5461 (log Kow) - 1.3216 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Monothiophosphates, Daphnia ChV

y = -0.5461x - 1.3216

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for monothiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

0 0 -1.32

1/10 D48 Esters, 

Monothiophosphate SAR

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Esters, Monothiophosphates 8/8/2006 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.4981 (log Kow) - 0.3953 

The ChV is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination 

(R2

) = N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of 

the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Monothiophosphates, Algal ChV

y = -0.4981x - 0.3953

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for monothiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

CBI CBI 167 MF -0.32 2.6 97 -0.24 Shake flask method P89-____

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.)
SAR Esters, Monothiophosphates 8/8/2006 

FISH (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The saltwater fish 96-h LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.3543 (log Kow) - 0.9372 

The LC50 is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of 

Determination (R2

) = 0.9999. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Monothiophosphates, Fish (SW) 96-h LC50

y = -0.3543x - 0.9372

R2

 = 0.9999

n = 2 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) 96-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for monothiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

96-h LC50 

(mg/L)

Log Fish 

(SW) 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Fish SW 96-h 

LC50)

333-41-5 Diazinon 304 3.5 3.9 3.8 1.457 -2.32 Hansch & Leo, 1985 Zaroogian et al., 1985

2921-88-2 Chloropyrifos 351 4.4 4.7 4.96 0.881 -2.60 Sangster, 1994 Zaroogian et al., 1985

Kow Limit 5 5 -2.71 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Zaroogian G, J.F. Heltshe and M. Johnson. 1985. Estimation of toxicity to marine 

species with structure activity models developed to estimate toxicity to freshwater fish. 

Aquatic Toxicology, 6:251-270. 
SAR Esters, Monothiophosphates 8/8/2006 

MYSID SHRIMP (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The saltwater mysid shrimp 96-h LC50 values used to develop this SAR were measured 

and the octanol water partition coefficients (Kow) were calculated using the computer 

program, KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.2316 log Kow – 3.9456 

The LC50 is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of 

Determination (R2

) = 0.4044. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Monothiophosphates, Mysid (SW) 96-h LC50

y = -0.2316x - 3.9456

R2

 = 0.4044

n = 2 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid (SW) 96-h LC

5

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for monothiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 5, or if the compound is solid and the LC50 exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Mysid (SW) 

96-h LC50 

(mg/L)

Log Mysid 

(SW) 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Mysid SW 96-h 

LC50)

2104-64-5

O-Ethyl-O(pnitrophenylphenyl)phospho

nothioate (EPN) 323 4.6 4.5 4.8 0.0032 -5.00 Chem. Inspect. Test Insti, 1992Zaroogian et al., 1985

21609-90-5 Leptophos 412 6.4 6.3 6.3 0.0033 -5.10 Hansch & Leo, 1985 Zaroogian et al., 1985

NO SAR 6.4 6.4 -5.72

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Zaroogian G, J.F. Heltshe and M. Johnson. 1985. Estimation of toxicity to marine 

species with structure activity models developed to estimate toxicity to freshwater fish. 

Aquatic Toxicology, 6:251-270. 
SAR Esters, Monothiophosphates 8/8/2006 

FISH (SW) ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the monothiophosphate saltwater fish chronic value 

(ChV) SAR. Predictions for this endpoint were estimated using the acute-to-chronic 

ratio, and were based on the acute saltwater fish SAR for monothiophosphate esters. 

The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.3491 (log Kow) - 1.9372 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Monothiophosphates, Fish (SW) ChV

y = -0.3491x - 1.9372

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for monothiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

ChV (mg/L)

Log Fish 

(SW) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish SW ChV)

0 0 -1.94

1/10 F96 (SW) Esters, 

Monothiophosphates SAR

Kow Limit 8 8 -4.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Esters, Monothiophosphates 8/8/2006 

MYSID SHRIMP (SW) ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the monothiophosphate saltwater mysid chronic 

value (ChV) SAR. Predictions for this endpoint were estimated using the acute-tochronic ratio, and were based on the acute saltwater mysid SAR for monothiophosphate 

esters. The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.5181 log Kow – 4.9456 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Monothiophosphates, Mysid (SW) ChV

y = -0.5181x - 4.9456

n = 0 + 2

-10.00

-8.00

-6.00

-4.00

-2.00

0.00

2.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid (SW) ChV (mmol/

APPLICATION: 

This SAR may be used to estimate toxicity for monothiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Mysid (SW) 

ChV (mg/L)

Log Mysid 

(SW) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Mysid SW ChV)

0 0 -4.95

1/10 Mysid 96-h Esters, 

Monothiophosphates SAR

Kow Limit 8 8 -9.09 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Esters, Monothiophosphates 8/8/2006 

EARTHWORM 14-d LC50 (Mortality) 

ESTIMATED TOXICITY: 

The earthworm 14-d LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 14-d LC50 (mmol/kg) = -0.1572 (log Kow) + 0.7684 

The LC50 is in millimoles per kilogram dry weight soil (mM/kg dry weight); N = 1 + 1; and 

the Coefficient of Determination (R2

) = N/A. To convert the LC50 from mM/kg to mg/kg, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Monothiophosphates, Earthworm 14-d LC50

y = -0.1572x + 0.7684

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Earthworm 14-d LC

5

(mmol/kg)

APPLICATION: 

This SAR may be used to estimate toxicity for monothiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Earthworm 

14-d LC50 

(mg/kg)

Log 

Earthworm 14-

d LC50 

(mmol/kg) Reference (Meas. Kow)

Reference (Earthworm 14-d 

LC50)

CBI CBI 167 MF -0.32 2.6 1100 0.82 Shake flask method P89-____

Kow Limit 6 6 -0.17 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Esters 7/2008 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.5717 (log Kow) + 0.2768 

The LC50 is in millimoles per liter (mM/L); N = 81 + 16; and the Coefficient of 

Determination (R2

) = 0.786. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the ester. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Fish 96-h LC50

y = -0.5717x + 0.2768

R2

 = 0.7848

n = 82 + 16

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 
DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

97-64-3 Ethyl lactate 118 0.31 -0.18 320 0.43 Bowmer et al.

79-20-9 Methyl acetate 74 0.14 0.37 0.18 320 0.64 Hansch & Leo, 1985 DUL

79-20-9 Methyl acetate 74 0.14 0.37 0.18 399 0.73 Hansch & Leo, 1985 DUL

111-15-9 2-Ethoxyethyl acetate 132 0.68 0.59 41 -0.51 Bailey et al., 1985

111-15-9 2-Ethoxyethyl acetate 132 0.68 0.59 42.1 -0.50 DUL

CBI CBI 158 0.27 0.67 0.94 110 -0.16 None given P00-____

138-22-7 Butyl lactate 146 1.4 0.80 75 -0.29 Bowmer et al.

141-78-6 Ethyl acetate 88 0.70 0.90 0.7 230 0.42 Hansch & Leo, 1985 Veith et al (1984)/ DUL

105-53-3 Diethyl malonate 160 1.1 0.90 0.96 11.8 -1.13 Pomona, 1987 DUL

105-53-3 Diethyl malonate 160 1.1 0.90 0.96 15.4 -1.02 Pomona, 1987 DUL

105-53-3 Diethyl malonate 160 1.1 0.90 0.96 17.4 -0.96 Pomona, 1987 DUL

CBI CBI 146 1.0 1.0 77 -0.28 P94-_____

CBI CBI 146 1.2 1.1 70 -0.32 P97-____/Analog

109-60-4 Propyl acetate 102 1.2 1.4 1.24 60 -0.23 Hansch & Leo, 1985 DUL

1129-35-7 Methyl 4-cyanobenzoate 161 1.5 1.4 46.8 -0.54 DUL

5292-45-5

Dimethyl-2- 

nitroterephthalate 239 1.7 1.5 6.52 -1.56 DUL/Veith et al. (1984)

540-88-5 tert-Butyl acetate 116 1.4 1.7 1.76 327 0.45 Hansch et al., 1995 DUL

CBI/CBI CBI/CBI 144 0.90 1.7 244 0.23 P93-____/ P93-____

619-50-1 Methyl-p-nitrobenzoate 181 1.9 1.7 1.89 23.8 -0.88 Sotomatsu et al., 1993 DUL

120-61-6 Dimethyl terephthalate 194 2.1 1.7 2.25 14.3 -1.13 Hansch & Leo, 1985 SIDS (2000)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 39 -0.70 Ellington & Floyd, 1997 Staples et. al (1997)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 50 -0.59 Ellington & Floyd, 1997 Staples et. al (1997)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 56 -0.54 Ellington & Floyd, 1997 Staples et. al (1997)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 121 -0.21 Ellington & Floyd, 1997 Staples et. al (1997)/DUL

CBI CBI 328 2.2 1.7 5.4 -1.78 P00-____

94-09-7 Ethyl-p-aminobenzoate 165 1.9 1.8 1.86 35.4 -0.67 Hansch & Leo, 1985 DUL

94-09-7 Ethyl-p-aminobenzoate 165 1.9 1.8 1.86 36 -0.66 Hansch & Leo, 1985 DUL

886-86-2

Ethyl 3-aminobenzoate, 

methanesulfonic acid salt 261 1.9 1.8 79 -0.52 DUL

123-86-4 Butyl acetate 116 1.7 1.8 1.78 18 -0.81 Hansch et al., 1995 DUL

2150-47-2

Methyl-2,4-

dihydoxybenzoate 168 1.9 2.1 38.5 -0.64 Veith et al (1984)

5372-81-6 Dimethyl-2-amino 209 2.1 2.1 8.94 -1.37 DUL/Veith et al. (1984)

93-89-0 Ethyl benzoate 150 2.6 2.3 2.64 10.8 -1.14 Hansch & Leo, 1986 DUL

42087-80-9

Methyl-4-chloro-2-

nitrobenzoate 216 2.4 2.3 27.7 -0.89 DUL

141-28-6 Diethyl adipate 202 1.8 2.4 16.8 -1.08 DUL

141-28-6 Diethyl adipate 202 1.8 2.4 19.3 -1.02 DUL

1126-46-1 Methyl -p-chlorobenzoate 171 2.8 2.5 2.87 11 -1.19 Pagou & Koutselinis, 1994 DUL

706-14-9 gamma-Decanolactone 170 2.4 2.6 2.72 18 -0.98 Hansch & Leo, 1985 DUL

6283-86-9 2-Ethylhexyl lactate 202 3.4 2.7 32 -0.80 Bowmer et al.

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 12 -1.27 Ellington & Floyd, 1996 Staples et. al (1997)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 16.7 -1.12 Ellington & Floyd, 1996 Staples et. al (1997)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 16.8 -1.12 Ellington & Floyd, 1996 Staples et. al (1997)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 17 -1.12 Ellington & Floyd, 1996 Staples et. al (1997)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 30 -0.87 Ellington & Floyd, 1996 Veith et al. (1984)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 31.8 -0.84 Ellington & Floyd, 1996 Staples et. al (1997)/DUL

142-92-7 Hexyl acetate 144 2.9 2.8 4 -1.56 DUL

142-92-7 Hexyl acetate 144 2.8 2.8 4.4 -1.51 Veith et al (1984)

123-66-0 Ethyl hexanoate 144 2.8 2.8 8.94 -1.21 Veith et al (1984)/ DUL

5464-71-1 Octyl lactate 202 3.5 2.8 24 -0.93 Bowmer et al.

607-81-8 Diethyl benzylmalonate 250 2.9 3.0 2.76 5.43 -1.66 Hansch & Leo, 1985 DUL

CBI/CBI CBI/CBI 487 3.4 3.0 20 -1.39 P05-____/P02-____

118-61-6 Ethyl salicylate 166 3.0 3.1 3 19.6 -0.93 Korenman & Danilov, 1990 Veith et al (1984)

2905-69-3

Methyl-2,5-

dichlorobenzoate 205 3.2 3.1 14 -1.17 DUL

141-03-7 Dibutyl succinate 230 3.6 3.4 4.46 -1.71 DUL

000000-00-0

N, Nbis(isopropoxycarbonylmet 307 3.8 3.6 3.2 -1.98 8(e)-12513

CBI CBI 362 3.9 3.8 1.1 -2.52 8(e)-_____/P-90-_____

84-62-8 Diphenyl phthalate 318 4.5 4.1 0.08 -3.60 DUL

84-62-8 Diphenyl-1-phthalate 318 4.5 4.1 0.8 -2.60 Veith et al. (1984)

744-45-6 Diphenyl isophthalate 318 5.1 4.1 0.8 -2.60 Veith et al. (1984)

1929-73-3 2,4-D butoxy ethanol ester 321 4.7 4.1 5.6 -1.76 Mount and Stephan, 1967

110-40-7 Diethyl sebacate 258 3.9 4.3 2.7 -1.98 DUL

110-40-7 Diethyl sebacate 258 3.9 4.3 2.73 -1.98 DUL

105-99-7 Dibutyl adipate 258 3.9 4.3 3.64 -1.85 DUL

CBI CBI 285 3.7 4.3 4.2 1.6 -2.25 None given 8(e)-____/P91-____

CBI CBI 270 4.5 4.5 1.26 -2.33 P00-____

84-69-5 Diisobutyl phthalate 278 4.4 4.5 4.1 0.9 -2.49 Hansch & Leo, 1985 Staples et. al (1997)/DUL

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.48 -2.76 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.61 -2.66 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.85 -2.51 Ellington & Floyd, 1996 Staples et. al (1997)/DUL

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.9 -2.49 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.92 -2.48 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.1 -2.40 Ellington & Floyd, 1996 DUL/Veith et al. (1984)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.1 -2.40 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.54 -2.26 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.6 -2.24 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 2.2 -2.10 Ellington & Floyd, 1996 Staples et. al (1997)

3126-90-7 Di-n-butyl-m-phthalate 278 5.3 4.6 4.3 0.9 -2.49 Pomona, 1987 Veith et al. (1984)

1962-75-0 Di-n-butyl terephthalate 278 5.3 4.6 5.5 5.53 -1.70 Hansch et al., 1995 DUL

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 0.82 -2.58 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 1.5 -2.32 Ellington & Floyd, 1996 Staples et. al (1997)
85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 1.7 -2.26 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 2.1 -2.17 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 3.3 -1.98 Ellington & Floyd, 1996 Staples et. al (1997)

Kow Limit 5 5 -2.65 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 509 3 2.3 2.1 * * None given P91-____

CBI CBI 468 1.6 2.8 3 * * None given P95-____

CBI CBI 298 3.8 3.9 * * P-90-____

CBI CBI 461 4.2 4.2 2.6 * * None given P00-____

CBI CBI 290 5.7 5.1 4.4 * * P91-____

CBI/CBI CBI/CBI 252 6.3 5.4 0.043 *-3.77 P01-____/L98-____

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 * DeBruijn et al. 1989 Veith et al. (1984)

137-89-3 Di-n-octyl-m-phthalate 391 9.2 8.4 * * Veith et al. (1984)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 * * Ellington & Floyd, 1996 Veith et al. (1984)/DUL

4654-26-6 Di-n-octyl-p-phthalate 391 9.5 8.5 * * Veith et al. (1984)

CBI CBI 368 1.3 0.99 0.6 27 -1.13 None given P93-_____; mixture

CBI CBI 644 9.3 12 * * P90-____

CBI CBI 595 17 16 * * P91-____

84731-63-5

Diisotridecyl 

dodecanedioate 595 16 16 * * Veith et al. (1984)

CBI CBI 525 11 11 * * P-90-____

Data Not Included in SAR:

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 >1.24 >-2.35 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.2-1.8 -2.36 - -2.19 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 >0.78 >-2.6 Ellington & Floyd, 1996 Staples et. al (1997)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 >0.1 >-3.53 Ellington & Floyd, 1996 Staples et. al (1997)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 >0.11 >-3.48 Ellington & Floyd, 1996 Staples et. al (1997)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 >0.2 >-3.22 Ellington & Floyd, 1996 Staples et. al (1997)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 >0.24 >-3.14 Ellington & Floyd, 1996 Staples et. al (1997)

27554-26-3 Diisooctyl phthalate 391 8.6 8.4 >0.13 >-3.48 Staples et. al (1997)

27554-26-3 Diisooctyl phthalate 391 8.6 8.4 >0.14 >-3.45 Staples et. al (1997)

27554-26-3 Diisooctyl phthalate 391 8.6 8.4 >0.23 >-3.23 Staples et. al (1997)

27554-26-3 Diisooctyl phthalate 391 8.6 8.4 >0.29 >-3.13 Staples et. al (1997)

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >19.51 >-1.3 DeBruijn et al. 1989 ETFS

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >100 >-0.59 DeBruijn et al. 1989 ETFS

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >100 >-0.59 DeBruijn et al. 1989 ETFS

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >770 >0.29 DeBruijn et al. 1989 ETFS

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >1106.2 >0.45 DeBruijn et al. 1989 ETFS

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.16 >-3.39 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.2 >-3.29 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.32 >-3.09 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.32 >-3.09 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.32 >-3.09 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.32 >-3.09 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.32 >-3.09 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.32 >-3.09 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.327 >-3.08 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.67 >-2.77 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.67 >-2.77 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >100 >-0.59 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >100 >-0.59 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >100 >-0.59 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >100 >-0.59 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >100 >-0.59 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >100 >-0.59 Ellington & Floyd, 1996 EPA, 8e-14321

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >19.5 >-1.30 Ellington & Floyd, 1996 Staples et. al (1997)

111381-90-9 

(111381-89-6)

Di(heptyl,nonyl,undecyl) 

phthalate 419 9.7 9.4 >0.13 >-3.51 Staples et. al (1997)

111381-90-9 

(111381-89-6)

Di(heptyl,nonyl,undecyl) 

phthalate 419 9.7 9.4 >0.17 >-3.39 Staples et. al (1997)

28553-12-0 Diisononyl phthalate 419 9.7 9.4 >0.19 >-3.34 Staples et. al (1997)

111381-90-9 

(111381-89-6)

Di(heptyl,nonyl,undecyl) 

phthalate 419 9.7 9.4 >0.21 >-3.30 Staples et. al (1997)

111381-90-9 

(111381-89-6)

Di(heptyl,nonyl,undecyl) 

phthalate 419 9.7 9.4 >0.23 >-3.26 Staples et. al (1997)

28553-12-0 Diisononyl phthalate 425 9.7 9.4 >0.1 >-3.63 Staples et. al (1997)

28553-12-0 Diisononyl phthalate 425 9.7 9.4 >0.14 >-3.48 Staples et. al (1997)

28553-12-0 Diisononyl phthalate 425 9.7 9.4 >0.16 >-3.42 Staples et. al (1997)

26761-40-0 Diisodecyl phthalate 447 10.7 10.4 >0.37 >-3.08 Staples et. al (1997)

26761-40-0 Diisodecyl phthalate 447 10.7 10.4 >0.47 >-2.98 Staples et. al (1997)

26761-40-0 Diisodecyl phthalate 447 10.7 10.4 >0.62 >-2.86 Staples et. al (1997)

26761-40-0 Diisodecyl phthalate 447 10.7 10.4 >1 >-2.65 Staples et. al (1997)

3648-20-2 Di-undecyl phthalate 475 12 11.5 >0.22 >-3.33 Staples et. al (1997)

3648-20-2 Di-undecyl phthalate 475 12 11.5 >0.73 >-2.81 Staples et. al (1997)

3648-20-2 Di-undecyl phthalate 475 12 11.5 >0.74 >-2.81 Staples et. al (1997)

3648-20-2 Di-undecyl phthalate 475 12 11.5 >1.3 >-2.56 Staples et. al (1997)

3648-20-2 Di-undecyl phthalate 475 12 11.5 >1.4 >-2.53 Staples et. al (1997)

119-06-2 Ditridecyl phthalate 531 14 13.5 >0.12 >-3.65 Staples et. al (1997)

119-06-2 Ditridecyl phthalate 531 14 13.5 >0.14 >-3.58 Staples et. al (1997)

119-06-2 Ditridecyl phthalate 531 14 13.5 >0.15 >-3.55 Staples et. al (1997)

119-06-2 Ditridecyl phthalate 531 14 13.5 >0.26 >-3.31 Staples et. al (1997)

* indicates no effects at saturation
REFERENCES: 

Bowmer CT, Hooftman RN, Hanstveit AO, Venderbosch PWM, Van der Hoeven N. 

1998. The ecotoxicity and the biodegradability of lactic acid, alkyl lactate esters and 

lactate salts. Chemosphere 37(7):1317-1333. 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990. Acute 

toxicities of organic chemicals to Fathead minnows (Pimephales promelas). Superior, 

WI: Center for Lake Superior Environmental Studies, University of Wisconsin-Superior. 

Volume 1-5. [note: the five volumes have different author sequence & publication years; 

DUL] 

Mount and Stephan.1967. A method establishing acceptable toxicant limits for fishmalathion and the butoxyethanol ester of 2,4-D. Trans. Amer. Fish. Soc. 96 (2) 185 - 193 

SIAR. 2005. SIDS Initial Assessment Report. SIAR for the 11th SIAM. Dimethyl 

terephthalate. Sponsor country: United States. 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity 

data files: University of Wisconsin-Superior (UWS) and ORD Environmental Research 

Laboratory, Duluth, MN (ERL-D) research team. Computer printout from Environmental 

Effects Branch, HERD, U.S. EPA, Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Veith GD, DeFoe D, and Knuth M. 1984. Structure-activity relationships for screening 

organic chemicals for potential ecotoxicity effects. Drug Metabolism Reviews 15 (7): 

1295 - 1303. 

 
 SAR Esters 11/2007 

FISH 14-d LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 14-d LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h (mmol/L) = - 1.223 (log Kow) + 3.7379 

The LC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of 

Determination (R2

) = N/A. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the ester. 

Maximum Kow: 6.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Fish 14-d LC50

y = -1.223x + 3.7379

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 14-d LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 
LIMITATIONS: 

If the log Kow value is greater than 6.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 14-d 

LC50 

(mg/L)

Log Fish 14-d 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 14-d LC50)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 2.3 -2.13 Ellington & Floyd, 1996 Staples et. al (1997)

Kow Limit 6 6 -3.60 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 
SAR Esters 11/2007 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.6277 (log Kow) + 0.7017 

The LC50 is in millimoles per liter (mM/L); N = 40 + 21; and the Coefficient of 

Determination (R2

) = 0.7985. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the ester. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Daphnia 48-h LC50

y = -0.6277x + 0.7017

R2

 = 0.7985

n = 40 + 21

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 (mmol/

APPLICATIONS: 

This SAR may be used to estimate toxicity for the following esters. 

1. Acetates 

2. Benzoates 

3. Dicarboxylic aliphatics 

4. Phthalates, derived from aliphatic alcohols and phenols. 
LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

Methyl lactate 104 -0.22 -0.67 749 0.86 Bowmer et al.

Methyl lactate 104 -0.22 -0.67 780 0.88 Bowmer et al.

Ethyl lactate 118 0.33 -0.18 560 0.68 Bowmer et al.

Ethyl lactate 118 0.33 -0.18 683 0.76 Bowmer et al.

Isopropyl lactate 132 0.62 0.23 802 0.78 Bowmer et al.

n-Propyl lactate 132 0.84 0.31 413 0.50 Bowmer et al.

n-Propyl lactate 132 0.84 0.31 423 0.51 Bowmer et al.

CBI 158 0.27 0.67 0.94 63 -0.40 None given P-00-____

Isobutyl lactate 146 1.2 0.73 395 0.43 Bowmer et al.

Butyl lactate 146 1.4 0.80 320 0.34 Bowmer et al.

Butyl lactate 146 1.4 0.80 423 0.46 Bowmer et al.

CBI 146 1.0 1.0 500 0.53 P94-_____

CBI 146 1.2 1.1 1000 0.84 P97-____/Analog

Isoamyl or Isopentyl lactate 160 1.8 1.2 193 0.08 Bowmer et al.

Pentyl lactate 160 1.9 1.3 238 0.17 Bowmer et al.

Dimethyl terephthalate 194 2.1 1.7 2.3 30.4 -0.80 Hansch & Leo, 1985 Datasheet

Dimethyl phthalate 194 1.5 1.7 1.6 45.9 -0.63 Ellington & Floyd, 1997 Staples et. al (1997)

2-Ethylhexyl lactate 202 3.4 2.7 83 -0.39 Bowmer et al.

Diethyl phthalate 222 2.5 2.7 2.4 86 -0.41 Ellington & Floyd, 1996 Staples et. al (1997)

Diethyl phthalate 222 2.5 2.7 2.4 90 -0.39 Ellington & Floyd, 1996 Nabholz (1987)

Octyl lactate 202 3.5 2.8 37 -0.74 Bowmer et al.

Octyl lactate 202 3.5 2.8 45 -0.65 Bowmer et al.

CBI 286 4.0 3.3 0.018 -4.20 X97-____

N, N- 307 3.8 3.6 3.2 -1.98 8(e)-12513

CBI 362 3.9 3.8 0.28 -3.11 8(e)-____/P-90-____

CBI 184 3.6 4.0 1.1 -2.22 P92-____/ 8(e)-____

CBI 244 4.8 4.3 3.3 -1.87 P92-____

CBI 285 3.7 4.3 4.2 3.32 -1.93 None given 8(e)-____/P91-____

Dibutyl phthalate 278 4.7 4.6 4.5 3 -1.97 Ellington & Floyd, 1996 Staples et. al (1997)

Dibutyl phthalate 278 4.7 4.6 4.5 3.4 -1.91 Ellington & Floyd, 1996 Nabholz (1987)

Dibutyl phthalate 278 4.7 4.6 4.5 3.7 -1.88 Ellington & Floyd, 1996 Staples et. al (1997)

Dibutyl phthalate 278 4.7 4.6 4.5 5.2 -1.73 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 1 -2.49 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 1.6 -2.29 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 1.7 -2.26 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 1.8 -2.24 Ellington & Floyd, 1996 Staples et. al (1997)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 1.83 -2.23 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 2.4 -2.11 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 3.7 -1.93 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 3.7 -1.93 Ellington & Floyd, 1996 Staples et. al (1997)

Kow Limit 5 5 -2.73 NO Cutoff NO SAR

t Included in Regression Equation:

CBI 468 1.6 2.8 3 * * None given P-95-____

CBI 298 3.8 3.9 * * P-90-____

CBI 252 6.3 5.4 * * P01-____

CBI 284 5.4 5.5 4.7 2.7 -2.02 None given P95-____

Butyl 2-ethylhexyl phthalate 334 6.6 6.5 * Nabholz (1987)

Dihexyl phthalate 335 6.8 6.6 * Nabholz (1987)
Diisooctyl phthalate 390 8.6 8.4 * Nabholz (1987)

Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 * DeBruijn et al. 1989 Nabholz (1987)/ Staples et. al (19

Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 *4.69 *3.26 DeBruijn et al. 1989 ETFS

Di-(n-hexyl, n-octyl, ndecyl)- phthalate 390 8.9 8.5 * Nabholz (1987)

Di-(n-octyl)-phthalate 391 8.9 8.5 * Nabholz (1987)

Di-(heptyl, nonyl, undecyl)-

phthalate 419 9.7 9.4 * Nabholz (1987)

Diisononyl phthalate 419 9.7 9.4 * Nabholz (1987)

Diisodecyl phthalate 447 11 10 * Nabholz (1987)

CBI 525 11 11 * * P-90-____

Diundecyl phthalate 475 12 12 * Nabholz (1987)

Ditridecyl phthalate 531 14 13 * Nabholz (1987)

CBI 290 5.7 - 4.4 * * None given P-91-_____

CBI 455 - - * * P-90-____/T-89-____

CBI

509 

(n=1) >= 3.0 - 2.1 * * None given P-91-_____

uded in SAR:

Dimethyl phthalate 194 1.5 1.7 >52 >-0.57 Nabholz (1987)

Warfarin 308 2.9 2.2 2.6 0.288 -3.03 Sangster, 1994

Lilius et al., 1995; 24-hour study 

duration.

CBI 487 3.4 3 >90 >-0.73 P05-____/P02-____

Butyl-benzyl phthalate 312 4.8 4.8 >0.96 >-2.51 Staples et. al (1997)

Butyl (2-ethylhexyl) 

phthalate 334 6.6 6.5 >0.07 >-3.68 Staples et. al (1997)

Dihexyl phthalate 335 6.8 6.6 >0.18 >-3.27 Staples et. al (1997)

Diisoctyl phthalate 390 8.6 8.4 >0.16 >-3.39 Staples et. al (1997)

Di-(2-ethylhexyl) phthalate 391 8.6 8.4 >0.16 >-3.39 Staples et. al (1997)

Di-(2-ethylhexyl) phthalate 391 8.6 8.4 >1 >-2.59 Staples et. al (1997)

Di-(n-hexyl, n-octyl, ndecyl) phthalate 390 8.9 8.5 >0.33 >-3.07 Staples et. al (1997)

Dioctyl phthalate 391 8.9 8.5 >10 >-1.59 Staples et. al (1997)

Di-(heptyl, nonyl, undecyl)-

phthalate 419 9.7 9.4 >0.04 >-4.02 Staples et. al (1997)

Diisononyl phthalate 419 9.7 9.4 >0.06 >-3.84 Staples et. al (1997)

Diisononyl phthalate 419 9.7 9.4 >1 >-2.62 Staples et. al (1997)

Diisodecyl phthalate 447 11 10 >0.02 >-4.35 Staples et. al (1997)

Diisodecyl phthalate 447 11 10 >1 >-2.65 Staples et. al (1997)

Diundecyl phthalate 475 12 12 >0.02 >-4.38 Staples et. al (1997)

Ditridecyl phthalate 531 14 13 >0.05 >-4.03 Staples et. al (1997)

Ditridecyl phthalate 531 14 13 >1 >-2.73 Staples et. al (1997)

* indicates no effects at saturation

REFERENCES: 

Bowmer CT, Hooftman RN, Hanstveit AO, Venderbosch PWM, Van der Hoeven N. 

1998. The ecotoxicity and the biodegradability of lactic acid, alkyl lactate esters and 

lactate salts. Chemosphere 37(7):1317-1333. 

Nabholz JV. 1987. The acute and chronic toxicity of dialkyl phthalate esters to daphnids. 

Interagency memorandum to “Whom it may concern”. Washington DC: Office of Toxic 

Substances, Environmental Effects Branch, Health and Environmental Review Division 

(TS-796), United States Environmental Protection Agency, 20460-0001. 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Esters 11/2007 

GREEN ALGAE 96-h EC50 (Growth) 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.6744 log (Kow) + 0.4247 

The EC50 is in millimoles per liter (mM/L); N = 20 + 6; and the Coefficient of 

Determination (R2

) = 0.8426. To convert the EC50 from mM/L to mg/L, multiply by the 

molecular weight of the ester. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Algal 96-h EC50

y = -0.6744x + 0.4247

R2

 = 0.8426

n = 20 + 6

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/

L

APPLICATIONS: 

This SAR may be used to estimate toxicity for the following esters. 

5. Acetates 

6. Benzoates 

7. Dicarboxylic aliphatics 

8. Phthalates, derived from aliphatic alcohols and phenols. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

97-64-3 Ethyl lactate 118 0.33 -0.18 2300 1.29 Bowmer et al.

617-51-6 Isopropyl lactate 132 0.62 0.23 180 0.13 Bowmer et al.

CBI CBI 158 0.27 0.67 0.94 16 -0.99 None given P00-____

585-24-0/ 

68166-83-6/ 

77027-84-0 Isobutyl lactate 146 1.2 0.73 64 -0.36 Bowmer et al.

138-22-7 Butyl lactate 146 1.4 0.80 329 0.35 Bowmer et al.

19329-89-6 Isoamyl or Isopentyl lactate 160 1.8 1.2 41 -0.59 Bowmer et al.

6382-06-5 Pentyl lactate 160 1.9 1.3 46 -0.54 Bowmer et al.

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 313 0.21 Ellington & Floyd, 1997 Staples et. al (1997)

CBI CBI 328 1.7 3.7 -1.95 P00-____

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 85.6 -0.41 Ellington & Floyd, 1996 Staples et. al (1997)

5464-71-1 Octyl lactate 202 3.5 2.8 7.6 -1.42 Bowmer et al.

CBI CBI 487 3.4 3.0 28 -1.24 P02-____

CBI CBI 487 3.4 3.0 42 -1.06 P05-____/P02-____

CBI CBI 362 3.8 3.9 1.4 -2.41 8(e)-____/P-90-____

CBI CBI 461 MF 4.2 2.6 0.48 -2.98 None given P-00-_____

CBI CBI 244 4.8 4.3 0.4 -2.79 P92-____

CBI CBI 285 3.7 4.3 4.2 0.41 -2.84 None given 8(e)-____/P91-____

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.4 -2.89 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.6 -2.72 Ellington & Floyd, 1996 Staples et. al (1997)

110-33-8 Dihexyl adipate 315 6.0 6.3 0.038 -3.92 8(e)-9618

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 468 1.6 2.8

2.96 

@25C, 

pH5.7 * * None given P-95-____

103-09-3 2-Ethylhexyl acetate 172 3.7 3.7 * * Datasheet

CBI CBI 252 6.3 5.4 * * P01-____

CBI CBI 284 5.4 5.5 4.7 * * None given P-95-____

CBI CBI 262 6.7 5.6 6.64 * * HPLC P90-____

Data Not Included in SAR:

84-66-2 Diethyl phthalate 222 2.5 2.9 >100 >-0.346 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 >13 >1.33 Staples et. al (1997)

* indicates no effects at saturation

REFERENCES: 

Bowmer CT, Hooftman RN, Hanstveit AO, Venderbosch PWM, Van der Hoeven N. 

1998. The ecotoxicity and the biodegradability of lactic acid, alkyl lactate esters and 

lactate salts. Chemosphere 37(7):1317-1333.Confidential Business Information 

 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 
SAR Esters 11/2007 

FISH 32/33-d ChV 

ESTIMATED TOXICITY: 

The fish chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.6762 log Kow - 0.5608 

The ChV is in millimoles per liter (mM/L); N = 3 + 3; and the Coefficient of Determination 

(R2

) = 0.876. To convert the ChV from mM/L to mg/L, multiply by the molecular weight 

of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Fish ChV

y = -0.6762x - 0.5608

R2

 = 0.876

n = 3 + 3

-7.00

-5.00

-3.00

-1.00

1.00

3.00

5.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 
LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

79-20-9 Methyl acetate 74 0.18 0.37 0.18 72.1 -0.01 Hansch & Leo, 1985 DUL

105-53-3 Diethyl malonate 160 1.1 0.9 0.96 0.76 -2.32 Pomona, 1987 USEPA, 1991/ DUL

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.22 -3.15 Ellington & Floyd, 1996 Staples et. al (1997)

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 262 6.7 5.6 6.64 * * HPLC P90-____

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 *31.8 *1.1 DeBruijn et al. 1989 ETFS

Data Not Included in SAR:

141-78-6 Ethyl acetate 88 0.71 0.86 0.73 < 9.65 <-0.96 Hansch & Leo, 1985 DUL

1929-73-3 2,4-D butoxy ethanol ester 321 4.7 4.1 0.67 -2.68

Mount and Stephan, 1967; 

incorrect duration.

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >0.5 >-2.89 DeBruijn et al. 1989 ETFS

* indicates no effects at saturation

REFERENCES: 

Mount and Stephan.1967. A method establishing acceptable toxicant limits for fishmalathion and the butoxyethanol ester of 2,4-D. Trans. Amer. Fish. Soc. 96 (2) 185 - 193 

Mount and Stephan, 1967 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity 

data files: University of Wisconsin-Superior (UWS) and ORD Environmental Research 

Laboratory, Duluth, MN (ERL-D) research team. Computer printout from Environmental 

Effects Branch, HERD, U.S. EPA, Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W.
SAR Esters 11/2007 

DAPHNID 21-d ChV 

ESTIMATED TOXICITY: 

The daphnid ChV values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.7395 log Kow + 0.7253 

The ChV is in millimoles per liter (mM/L); N = 13 + 11; and the Coefficient of 

Determination (R2

) = 0.8578. To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1,000 

GRAPH: 

SAR for: 

Esters, Daphnia ChV

y = -0.7395x + 0.7253

R2

 = 0.8578

n = 13 + 11

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 14.9 -1.11 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 38.4 -0.76 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.14 -3.30 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

3126-90-7 Di-n-butyl-iso phthalate 278 5.3 4.6 0.15 -3.27 Nabholz (1987)

84-72-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.32 -2.94 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

84-72-2 Dibutyl phthalate 278 4.7 4.6 4.5 1 -2.44 Ellington & Floyd, 1996 Nabholz (1987)

84-72-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.4 -2.30 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

84-72-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.55 -2.25 Ellington & Floyd, 1996 Staples et. al (1997)

84-72-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.5 -2.27 Ellington & Floyd, 1996 Nabholz (1987)

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.44 -2.85 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.63 -2.69 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

85-69-8

Butyl (2-ethylhexyl) 

phthalate 334 6.6 6.5 0.088 -3.58 Staples et. al (1997)

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

111381-90-9 

(111381-89-6)

Di(heptyl,nonyl,undecyl) 

phthalate 419 9.7 9.4 * * Nabholz (1987)

117-81-7 Di-(2-ethylhexyl) phthalate 391 8.6 8.4 * * Nabholz (1987)

117-84-0 Dioctyl phthalate 391 8.9 8.5 * * Nabholz (1987)

119-06-2 Ditridecyl phthalate 531 14 13 * * Nabholz (1987)

123-79-5 Dioctyl adipate 371 8.1 8.3 35 -1.03 8(e)-9781

CBI CBI 262 6.7 5.6 6.64 * * HPLC P90-____

25724-58-7 

(68515-51-5)

Di-(n-hexyl, n-octyl, ndecyl)- phthalate 390 8.9 8.5 * * Nabholz (1987)

26761-40-0 Diisodecyl phthalate 447 11 10 * * Nabholz (1987)

27554-26-3 Diisooctyl phthalate 390 8.6 8.4 * * Nabholz (1987)

28553-12-0 Diisononyl phthalate 419 9.7 9.4 * * Nabholz (1987)

CBI CBI 547 12 12 * * P-94-____

3648-20-2 Diundecyl phthalate 475 12 12 * * Nabholz (1987)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 * * Ellington & Floyd, 1996 Nabholz (1987)

85-69-8 Butyl 2-ethylhexyl phthalate 334 6.6 6.5 * * Nabholz (1987)

Data Not Included in SAR:

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >0.0856 >-3.66 DeBruijn et al. 1989 ETFS

* indicates no effects at saturation

REFERENCES: 

Nabholz JV, 1987. The acute and chronic toxicity of dialkyl phthalate esters to daphnids 

Interagency memorandum to “Whom it may concern”. Washington, DC: Office of Toxic 

Substances, Environmental Effects Branch, Health and Environmental Review Division 

(TS-796), United States Environmental Protection Agency, 20460-0001. 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.)
SAR Esters 11/2007 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.5331 (log Kow) - 0.4564 

The ChV is in millimoles per liter (mM/L); N = 13 + 5; and the Coefficient of 

Determination (R2

) = 0.721. To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1,000 

GRAPH: 

SAR for: 

Esters, Algal ChV

y = -0.5331x - 0.4564

R2

 = 0.721

n = 13 + 5

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATIONS: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

97-64-3 Ethyl lactate 118 0.33 -0.18 320 0.43 Bowmer et al.

CBI CBI 158 0.27 0.67 0.94 2.5 -1.80 None given P-00-____

138-22-7 Butyl lactate 146 1.4 0.8 100 -0.16 Bowmer et al.

6382-06-5 Pentyl lactate 160 1.9 1.3 11 -1.16 Bowmer et al.

CBI CBI 328 1.7 2.5 -2.12 P00-____

5464-71-1 Octyl lactate 202 3.5 2.8 3.2 -1.80 Bowmer et al.

CBI CBI 487 3.4 3 4.5 -2.03 P02-____

CBI CBI 487 3.4 3.0 7 -1.84 P05-____/P02-____

103-09-3 2-Ethylhexyl acetate 172 3.7 3.7 15 -1.06 Datasheet

CBI CBI 362 3.9 3.8 0.11 -3.52 8(e)-____/P-90-____

CBI CBI 461 MF 4.2 2.6 0.27 -3.23 None given P-00-____

CBI CBI 244 4.8 4.3 0.3 -2.91 P92-____

CBI CBI 285 3.7 4.3 4.2 0.39 -2.86 None given P91-____

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 468 1.6 2.8 3 * * None given P95-____

CBI CBI 252 6.3 5.4 * * P01-____

CBI CBI 284 5.4 5.5 4.7 * * None given P95-____

CBI CBI 262 6.7 5.6 6.64 * * HPLC P90-____

Data Not Included in SAR:

617-51-6 Isopropyl lactate 132 0.62 0.23 <100 <-0.12 Bowmer et al.

585-24-0/ 

68166-83-6/ 

77027-84-0 Isobutyl lactate 146 1.3 0.69 <32 <-0.66 Bowmer et al.

585-24-0/ 

68166-83-6/ 

77027-84-0 Isobutyl lactate 146 1.3 0.73 <32 Bowmer et al.

19329-89-6 Isoamyl or Isopentyl lactate 160 1.8 1.2 <10 <-1.2 Bowmer et al.

* indicates no effects at saturation

REFERENCES: 

Bowmer CT, Hooftman RN, Hanstveit AO, Venderbosch PWM, Van der Hoeven N. 

1998. The ecotoxicity and the biodegradability of lactic acid, alkyl lactate esters and 

lactate salts. Chemosphere 37(7):1317-1333.Confidential Business 

InformationConfidential Business Information 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 
SAR Esters 11/2007 

FISH (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The saltwater fish 96-h LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = - 0.6157 (log Kow) + 0.5406 

The LC50 is in millimoles per liter (mM/L); N = 6 + 3; and the Coefficient of 

Determination (R2

) = 0.9013. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5 

Maximum MW: 1,000 

GRAPH: 

SAR for: 

Esters, Fish (SW) 96-h LC50

y = -0.6157x + 0.5406

R2

 = 0.9013

n = 6 + 3

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) 96-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 
If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

96-h LC50 

(mg/L)

Log Fish 

(SW) 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Fish SW 96-h 

LC50)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 29 -0.83 Ellington & Floyd, 1996 Staples et al. (1997)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 57.31 -0.53 Ellington & Floyd, 1996 Zaroogian et al. (1985)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 29.979 -0.87 Ellington & Floyd, 1996 Zaroogian et al. (1985)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 29 -0.88 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 0.51 -2.79 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 3 -2.02 Ellington & Floyd, 1996 Staples et al. (1997)

Kow Limit 5 5 -2.71 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

51630-58-1 Fenvalerate 420 6.8 6.8 6.2 0.004 -5.02 Hansch & Leo, 1985 Zaroogian et al., 1985

52645-53-1 Permethrin 391 7.1 7.4 6.5 0.068 -3.76 Hansch & Leo, 1985 Zaroogian et al., 1985

Data Not Included in SAR:

131-11-3 Dimethyl phthalate 194 1.5 1.7 100-115 -0.29 - -0.23 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 >0.6 >-2.67 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 >0.68 >-2.66 Staples et. al (1997)

85-69-8 Butyl 2-ethylhexyl phthalate 334 6.6 6.5 >1.36 >-2.39 Staples et. al (1997)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 >0.78 >-2.63 Ellington & Floyd, 1996 Staples et. al (1997)

27554-26-3 Diisooctyl phthalate 390 8.6 8.4 >0.48 >-2.91 Staples et. al (1997)

117-81-7 Di-(2-ethylhexyl) phthalate 391 8.6 8.4 8.1 >0.17 >-3.36 DeBruijn et al. 1989 Staples et. al (1997)

25724-58-7 

(68515-51-5)

Di-(n-hexyl, n-octyl, ndecyl)- phthalate 390 8.9 8.5 >0.37 >-3.02 Staples et. al (1997)

28553-12-0 Diisononyl phthalate 419 9.7 9.4 >0.52 >-2.91 Staples et. al (1997)

26761-40-0 Diisodecyl phthalate 447 11 10 >0.47 >-2.98 Staples et. al (1997)

3648-20-2 Diundecyl phthalate 475 12 12 >0.22 >-3.33 Staples et. al (1997)

119-06-2 Ditridecyl phthalate 531 14 14 >0.65 >-2.91 Staples et. al (1997)

* indicates no effects at saturation

REFERENCES: 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

Zaroogian G, JF Heltshe and M Johnson. 1985. Estimation of toxicity to marine species 

with structure activity models developed to estimate toxicity to freshwater fish. Aquatic 

Toxicology, 6:251-270. 
SAR Esters 11/2007 

MYSID SHRIMP (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The saltwater mysid shrimp 96-h LC50 values used to develop this SAR were measured 

and the octanol water partition coefficients (Kow) were calculated using the computer 

program, KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = - 0.8003 (log Kow) + 0.8931 

The LC50 is in millimoles per liter (mM/L); N = 4 + 2; and the Coefficient of 

Determination (R2

) = 0.9433. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5 

Maximum MW: 1,000 

GRAPH: 

SAR for: 

Esters, Mysid (SW) 96-h LC50

y = -0.8003x + 0.8931

R2

 = 0.9433

n = 4 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 
LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Mysid (SW) 

Inv 96-h 

LC50 

(mg/L)

Log Mysid 

(SW) Inv 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Mysid SW Inv 96-h 

LC50)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 68.6 -0.45 Ellington & Floyd, 1996 Staples et. al (1997)

84-66-2 Diethyl phthalate 222 2.5 2.7 4.5 10.3 -1.33 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.5 -2.75 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.9 -2.54 Ellington & Floyd, 1996 Staples et. al (1997)

Kow Limit 5 5 -3.51 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

51630-58-1 Fenvalerate 420 6.8 6.8 6.2 0.0001 -6.62 Hansch et al., 1995 Zaroogian et al., 1985

Data Not Included in SAR:

85-69-8 Butyl 2-ethylhexyl phthalate 334 6.6 6.5 >0.5 >-2.82 Staples et. al (1997)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 >0.32 >-3.02 Ellington & Floyd, 1996 Staples et. al (1997)

103-23-1 Di(2-ethylhexyl) adipate 371 7.9 8.1 > 0.23 >-3.2 8(e)-10258

27554-26-3 Diisooctyl phthalate 390 8.6 8.4 >0.55 >-2.85 Staples et. al (1997)

117-81-7 Di-(2-ethylhexyl) phthalate 391 8.6 8.4 7.6 >0.37 >-3.02 DeBruijn et al. 1989 Staples et. al (1997)

25724-58-7 Di-(n-hexyl, n-octyl, n- 390 8.9 8.5 >0.26 >-3.18 Staples et. al (1997)

28553-12-0 Diisononyl phthalate 419 9.7 9.4 >0.39 >-3.03 Staples et. al (1997)

26761-40-0 Diisodecyl phthalate 447 11 10 >0.08 >-3.75 Staples et. al (1997)

3648-20-2 Diundecyl phthalate 475 12 12 >0.29 >-3.21 Staples et. al (1997)

119-06-2 Ditridecyl phthalate 531 14 14 >0.8 >-2.81 Staples et. al (1997)

* indicates no effects at saturation

REFERENCES: 

Staple CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Zaroogian G, JF Heltshe and M Johnson. 1985. Estimation of toxicity to marine species 

with structure activity models developed to estimate toxicity to freshwater fish. Aquatic 

Toxicology. 6:251-270. 
SAR Esters 11/2007 

FISH (SW) ChV 

ESTIMATED TOXICITY: 

The fish (SW) chronic values (ChV) used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = - 0.5338 (log Kow) - 0.4594 

The ChV is in millimoles per liter (mM/L); N = 0 + 2; and the Coefficient of Determination 

(R2

) = N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of 

the compound. 

Maximum Kow: 8 

Maximum MW: 1,000 

GRAPH: 

SAR for: 

Esters, Fish (SW) ChV

y = -0.5338x - 0.4594

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 
If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

ChV (mg/L)

Log Fish 

(SW) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish SW ChV)

0 0 -0.46 1/10 F96 (SW) Esters SAR

Kow Limit 8 8 -4.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Esters 11/2007 

MYSID SHRIMP (SW) ChV 

ESTIMATED TOXICITY: 

The saltwater mysid shrimp ChV values used to develop this SAR were measured and 

the octanol water partition coefficients (Kow) were calculated using the computer 

program, KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -1.7097 (log Kow) + 4.5873 

The ChV is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination 

(R2

) = N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of 

the compound. 

Maximum Kow: 8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Class, Mysid (SW) ChV

y = -1.7097x + 4.5873

n = 1 + 1

-10.00

-8.00

-6.00

-4.00

-2.00

0.00

2.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid (SW) ChV (mmol/

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 
If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Mysid (SW) 

ChV (mg/L)

Log Mysid 

(SW) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Mysid SW ChV)

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.075 -3.62 Ellington & Floyd, 1999 Staples et. al (1997)

Kow Limit 8 8 -9.09 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 
SAR Esters 11/2007 

EARTHWORM 14-d LC50 (Mortality) 

ESTIMATED TOXICITY: 

The earthworm 14-d LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.3224 (log Kow) + 1.76 

The LC50 is in millimoles per kilogram dry weight soil (mM/kg dry weight); N = 1+ 1; and 

the Coefficient of Determination (R2

) = N/A. To convert the LC50 from mM/kg to mg/kg, 

multiply by the molecular weight of the compound. 

Maximum Kow: 6 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Earthworm 14-d LC50

y = -0.3224x + 1.76

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Earthworm 14-d LC

5

(mmol/kg)

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 

If the log Kow value is greater than 6.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 
DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Earthworm 

LC50 (mg/kg)

Log 

Earthworm 

LC50 

(mmol/kg) Reference (Meas. Kow) Reference Earthworm (LC50)

113-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 3160 1.21 Ellington & Floyd, 1996 Neuhauser et al., 1985

Kow Limit 6 6 -0.17 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 468 1.6 2.8 3 * * None given P-95-____

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Neuhauser, E.F., Loehr, R.C., Malecki, M.R., Milligan, D.L. and Durkin, P.R. 1985. The 

toxicity of selected organic chemicals to the earthworm Eisenia fetida. Journal of 

Environmental Quality 14: 383-388. 
SAR Esters, Dithiophosphate 5/2008 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.5533 (log Kow) - 1.3331 

The LC50 is in millimoles per liter (mM/L); N = 13; and the Coefficient of Determination (R2

) = 

0.4127. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Dithiophosphates, Fish 96-h LC50

y = -0.5533x - 1.3331

R2

 = 0.4127

n = 13

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for dithiophosphates esters. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the EC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. log Kow) Reference (Fish 96-h LC50)

60-51-1 Dimethoate 229 0.28 0.28 0.78 5.8 -1.60 Hansch et al., 1995 Mayer, 1965-1983

60-51-1 Dimethoate 229 0.28 0.28 0.78 6.2 -1.57 Hansch et al., 1995 Tomlin, 1997

60-51-1 Dimethoate 229 0.28 0.28 0.78 6.0 -1.58 Hansch et al., 1995 Tomlin, 1997

121-75-5 Malathion 330 2.4 2.3 2.4 9.0 -1.56 Hansch & Leo, 1985 Mount & Stephan, 1967

121-75-5 Malathion 330 2.4 2.3 2.4 14.1 -1.37 Hansch & Leo, 1985 DUL

121-75-5 Malathion 330 2.4 2.3 2.4 0.048 -3.84 Hansch & Leo, 1985 Mayer, 1965-1983

121-75-5 Malathion 330 2.4 2.3 2.4 0.1 -3.52 Hansch & Leo, 1985 Tomlin, 1997

298-04-4 Disulfoton 274 4.0 3.9 4.02 3.98 -1.84 Hansch & Leo, 1985 DUL

298-04-4 Disulfoton 274 4.0 3.9 4.02 0.039 -3.85 Hansch & Leo, 1985 Tomlin, 1997

298-04-4 Disulfoton 274 4.0 3.9 4.02 3.0 -1.96 Hansch & Leo, 1985 Tomlin, 1997

13071-79-9 Terbufos 288 4.5 4.2 4.48 0.0133 -4.34 Hansch et al., 1995 DUL

13071-79-9 Terbufos 288 4.5 4.2 4.48 0.01 -4.46 Hansch et al., 1995 Tomlin, 1997

13071-79-9 Terbufos 288 4.5 4.2 4.48 0.004 -4.86 Hansch et al., 1995 Tomlin, 1997

Kow Limit 5 5 -2.65 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

786-19-6 Carbophenothion 343 5.5 5.2 5.3 0.24 -3.16 Hansch & Leo, 1985 DUL

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990. Acute toxicities of 

organic chemicals to Fathead minnows (Pimephales promelas). Superior, WI: Center for Lake 

Superior Environmental Studies, University of Wisconsin-Superior. Volume 1-5. [note: the five 

volumes have different author sequence & publication years; DUL] 

Mayer F.L., Ellersiek M.R.. 1965-1983. Data Base for 410 Chemicals and 66 Species of 

Freshwater Animals. USGS Columbia Environmental Research Center (CERC). 

Mount and Stephan.1967. A method establishing acceptable toxicant limits for fish- malathion and 

the butoxyethanol ester of 2,4-D. Trans. Amer. Fish. Soc. 96 (2) 185 - 193 

Tomlin, C.D.S. (Editor). 1997. The pesticide manual. 11th edition. The British Crop Protection 

Council. Farnham, UK. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. [DUL] 
SAR Esters, Dithiophosphate 5/2008 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = 0 (log Kow) – 5.39 

The LC50 is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of Determination (R2

) = 

N/A. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 5 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Dithiophosphates, Daphnia 48-h LC50

y = 0x - 5.39

n= 2 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for dithiophosphates esters. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. log Kow)

Reference (Daphnia 48-h 

LC50)

121-75-5 Malathion 330 2.4 2.3 2.4 0.002 -5.26 Hansch & Leo, 1985 Sanders & Cope, 1966

121-75-5 Malathion 330 2.4 2.3 2.4 0.001 -5.52 Hansch & Leo, 1985 Mayer, 1965-1983

Kow Limit 5.0 5.0 -2.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Mayer F.L., Ellersiek M.R.. 1965-1983. Data Base for 410 Chemicals and 66 Species of 

Freshwater Animals. USGS Columbia Environmental Research Center (CERC). 

Sanders H.O., Cope O.B.. 1966. Toxicity of several pesticides to two species of cladocerans. 

Trans. Amer. Fish. Soc. 95:165-169. 
SAR Esters, Dithiophosphate 5/2008 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.5949 (log Kow) + 0.2592 

The EC50 is in millimoles per liter (mM/L); N = 3 + 1; and the Coefficient of Determination (R2

) = 

0.9809. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Dithiophosphates, Algal 96-h EC50

y = -0.5949x + 0.2592

R2

 = 0.9809

n = 3 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for dithiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. log Kow) Reference (Algal 96-h EC50)

60-51-1 Dimethoate 229 0.28 0.28 0.78 282.3 0.09 Hansch et al., 1995 Tomlin, 1997

2310-17-0 Phosalone 368 4.3 4.38 0.93 -2.60 Graff, 2003

640-15-3 Thiometon 246 2.9 3.15 12.8 -1.28 Tomlin, 1997 Tomlin, 1997

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Graff L., Isnard P., Cellier P., Bastide J., Cambon JP, Narbonne JF, Budzinski H., Vasseur P. 

2003. Toxicity of chemicals to microalgae in river and in standard waters. Environmental 

Toxicology and Chemistry, 22(6):1368-1379. 

Tomlin, C.D.S. (Editor). 1997. The pesticide manual. 11th edition. The British Crop Protection 

Council. Farnham, UK. 
SAR Esters, Dithiophosphate 5/2008 

FISH ChV 

ESTIMATED TOXICITY: 

The fish chronic values (ChV) used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.8668 (log Kow) – 0.4196 

The ChV is in millimoles per liter (mM/L); N = 7; and the Coefficient of Determination (R2

) = 

0.2239. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Dithiophosphates, Fish ChV

y = -0.8668x - 0.4196

R2

 = 0.2239

n = 7

-7.00

-5.00

-3.00

-1.00

1.00

3.00

5.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for dithiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. log Kow) Reference (Fish ChV)

298-04-4 Disulfoton 274 4.0 3.9 4.02 0.16 -3.23 Hansch & Leo, 1986 DUL

298-04-4 Disulfoton 274 4.0 3.9 4.02 0.23 -3.08 Hansch & Leo, 1986 Call et al., 1989/DUL

298-04-4 Disulfoton 274 4.0 3.9 4.02 0.246 -3.05 Hansch & Leo, 1986 DUL

13071-79-9 Terbufos 288 4.5 4.2 4.48 0.000462 -5.79 Hansch et al., 1995 DUL

13071-79-9 Terbufos 288 4.5 4.2 4.48 0.003 -4.98 Hansch et al., 1995 Call et al., 1989/DUL

786-19-6 Carbophenothion 343 5.5 5.2 5.33 0.008 -4.63 Hansch & Leo, 1985 Call et al., 1989/DUL

786-19-6 Carbophenothion 343 5.5 5.2 5.33 0.00845 -4.61 Hansch & Leo, 1985 DUL

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Call D.J., Poirier S.H., Lindberg C.A., Harting S.L., Markee T.P., Brooke L.T., Zarvan N., 

Northcott C.E.. 1989. Toxicity of selected uncoupling and acetylcholinesterase-inhibiting 

pesticides to the Fathead minnow (Pimephales promelas). In: D.L. Weigman (Ed.). Pesticides in 

Terrestrial and Aquatic Environments, Proc. Natl. Res. Conf., Virginia Polytechnic Inst. and State 

Univ., Blacksburg, VA: 317-336. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. [DUL] 
SAR Esters, Dithiophosphate 5/2008 

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the dithiophosphate esters daphnid chronic value (ChV) 

endpoint. Predictions for this endpoint are estimated using the acute-to-chronic ratio and were 

based on the acute daphnid SAR for dithiophosphate esters. The SAR equation used to estimate 

toxicity is: 

Log ChV (mmol/L) = 0 (log Kow) – 6.39 

The ChV is in millimoles per liter (mM/L); n= 0 + 2. To convert the ChV from mM/L to mg/L, 

multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Dithiophosphates, Daphnia ChV

y = -0.000x - 6.39

n = 0 + 2

-10.00

-8.00

-6.00

-4.00

-2.00

0.00

2.00

4.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for dithiophosphates esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. log Kow) Reference (Daphnia ChV)

0 0 -6.39 y-intercept

121-75-5 Malathion 330 2.4 2.3 2.4 0.0001 -6.39 Hansch & Leo, 1985

1/10 D48 Esters, 

Dithiophosphate SAR

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Esters, Dithiophosphate 5/2008 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the dithiophosphate esters green algae chronic value (ChV) 

endpoint. Predictions for this endpoint are estimated using the acute-to-chronic ratio and were 

based on the acute daphnid SAR for dithiophosphate esters. The SAR equation used to estimate 

toxicity is: 

Log Green Algae ChV (mmol/L) = -0.5046 (log Kow) – 0.343 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Dithiophosphates, Algal ChV

y = -0.5046x - 0.343

n = 0 + 2

-6

-4

-2

0

2

4

6

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for dithiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. log Kow) Reference (Algal ChV)

1/4 GA96 0 0 -0.343

1/4 GA96 Esters, 

Dithiophosphate SAR

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES:
SAR Esters, Dithiophosphate 5/2008 

FISH (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The saltwater fish 96-h LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = 0 (log Kow) – 3.19 

The LC50 is in millimoles per liter (mM/L). To convert the LC50 from mM/L to mg/L, multiply by 

the molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Dithiophosphates, Fish (SW) 96-h LC50

y = -3.19

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) 96-h LC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for dithiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

96-h LC50 

(mg/L)

Log (SW) 

Fish 96-h 

LC50 

(mmol/L) Reference (Meas. log Kow)

Reference (Fish (SW) 96-h 

LC50)

121-75-5 Malathion 330 2.4 2.3 2.4 0.051 -3.81 Hansch & Leo, 1985 Hansen & P

298-04-4 Disulfoton 274 4 3.9 4 0.739 -2.57 Hansch & Leo, 1985 Zaroogian et al., 1985

301 3.0 3.0 0.194 -3.19

Geometric Mean of Malathion & 

Disulfoton

0 0 -3.19

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Hansen DJ, Parish PR. 1977. Suitability of Sheepshead minnows (Cyprinodon variegatus) for lifecycle toxicity tests. In: F.L. Mayer and J.L. Hamelink (Eds.) Aquatic Toxicology and Hazard 

Evaluation, 1st Symposium, ASTM STP 634, Philadelphia, PA:117-126. 

Zaroogian G, Heltshe JF, and Johnson M. 1985. Estimation of toxicity to marine species with 

structure activity models developed to estimate toxicity to freshwater fish. Aquatic Toxicology 6: 

251-270. 
SAR Esters, Dithiophosphate 5/2008 

FISH (SW) ChV 

ESTIMATED TOXICITY: 

The fish (SW) chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = 0 (log Kow) – 4.7445 

The ChV is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination (R2

) = 

N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Dithiophosphates, Fish (SW) ChV

y = 0.00x - 4.7445

n = 1 + 1

-7.00

-5.00

-3.00

-1.00

1.00

3.00

5.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for dithiophosphate esters. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

ChV (mg/L)

Log Fish 

(SW) ChV 

(mmol/L) Reference (Meas. log Kow) Reference (Fish (SW) ChV)

121-75-5 Malathion 330 2.4 2.3 2.4 0.006 -4.74 Hansch & Leo, 1985 Hansen & P

Kow Limit 8 8 -4.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Hansen DJ, Parish PR. 1977. Suitability of Sheepshead minnows (Cyprinodon variegatus) for lifecycle toxicity tests. In: F.L. Mayer and J.L. Hamelink (Eds.) Aquatic Toxicology and Hazard 

Evaluation, 1st Symposium, ASTM STP 634, Philadelphia, PA:117-126. 
SAR Methacrylates 12/2007

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = –0.6845 (log Kow) + 0.6381 

The LC50 is in millimoles per liter (mM/L); N = 12 + 4; and the Coefficient of Determination (R2

) 

= 0.7139. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5 

Maximum MW: 1000 

Graph: 

SAR for: 

Methacrylates, Fish 96-h LC50

y = -0.6845x + 0.6381

R2

 = 0.7139

n = 12 + 4

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 

(mmol/L)

Application: 

This SAR may be used to estimate toxicity for methacrylates and polyacrylates. Allyl 

methacrylate is about 35 times more toxic than predicted by SAR. 

 

Limitations: 

If the log Kow value is greater than 5, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are expected. 
Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

868-77-9

2-Hydroxyethyl 

methacrylate 130 0.3 0.3 0.47 227 0.24 Hansch et al., 1995 DUL

2530-85-0

3-(Trimethoxysilyl)propyl 

methacrylate 248 MF 0.75 175 -0.15

U.S. EPA, 1991; Nabholz & 

Platz, 1987

80-62-6 Methyl methacrylate 100 1.1 1.3 1.38 259 0.41 Hansch et al., 1995 DUL

80-62-6 Methyl methacrylate 100 1.1 1.3 1.38 151 0.18 Hansch et al., 1995

U.S. EPA, 1991; Nabholz & 

Platz, 1987

80-62-6 Methyl methacrylate 100 1.1 1.3 1.38 191 0.28 Hansch et al., 1995 Bailey at al., 1985

2370-63-0 2-Ethoxyethyl methacrylate 158 1.5 1.5 27.7 -0.76 DUL

2455-24-5 Tetrahydrofurfuryl 170 1.5 1.8 34.7 -0.69 DUL

96-05-9 Allyl methacrylate 126 1.7 2.1 0.99 -2.10 DUL

4655-34-9 Isopropyl methacrylate 128 1.9 2.2 2.25 38 -0.53 Hansch & Leo, 1985 DUL

CBI CBI 203 1.8 2.3 32 -0.80 8e-____

CBI CBI 203 1.8 2.3 34 -0.78 8e-____

2495-37-6 Benzyl methacrylate 176 2.9 3.0 2.53 4.67 -1.58 Sangster, 1993 DUL

Kow Limit 5 5 -2.65 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 282 4.7 4.9 * P96-____

CBI CBI 332 4.7 5.4 * P99-____

CBI CBI 553 8 7.6 1.9 * Unknown P91-____

Data Not Included in SAR:

* indicates no effects at saturation

References: 

Bailey et al.. 1985. Aquatic Toxicology and Hazard Assessment. ASTM STP 891 p.193-212. 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990 Acute toxicities 

of organic chemicals to Fathead minnows (Pimephales promelas). Superior, WI: Center for Lake 

Superior Environmental Studies, University of Wisconsin-Superior. Volume 1-5. [note: the five 

volumes have different author sequence & publication years; DUL] 

Nanholz JV and Platz RD. 1987. Environmental effects of acrylates and methacrylates. I. 

Category Program Support Document - Generic Snur and II. Generic Environmental Hazard 

Assessment (Addendum to Standard Review of PMN __-___/___). Washington, D.C.: 

Environmental Effects Branch, Health and Environmental Review Division (TS-796). Office of 

Toxic Substances, United States Environmental Protection Agency 20460-0001. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 
SAR Methacrylates 12/2007

DAPHNID 48-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log LC50 (mmol/L) = -0.6214 log Kow + 0.377 

The LC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination (R2

) = 

N/A. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5 

Maximum MW: 1000 

Graph: 

SAR for: 

Methacrylates, Daphnia 48-h LC50

y = -0.6214x + 0.377

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 (mmol/L)

Application: 

This SAR may be used to estimate toxicity for methacrylates and polyacrylates. Allyl 

methacrylate is about 35 times more toxic than predicted by SAR. 

 

Limitations: 
If the log Kow value is greater than 5, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are expected. 

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

CBI CBI 203 1.8 2.3 18 -1.05 8e-____

Kow Limit 5 5 -2.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 282 4.7 4.9 * P96-____

CBI CBI 332 4.7 5.4 * P99-____

CBI CBI 553 8 7.6 1.9 * Unknown P91-____

Data Not Included in SAR:

* indicates no effects at saturation

References: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 
SAR Methacrylates 12/2007

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.1761 (log Kow) - 2.3032 

The EC50 is in millimoles per liter (mM/L); N = 1 + 2; and the Coefficient of Determination (R2

) = 

N/A. To convert the EC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

Graph: 

SAR for: 

Methacrylates, Algal 96-h EC50

y = -0.1761x - 2.3032

n = 1 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 

(mmol/L)

Application: 

This SAR may be used to estimate toxicity for methacrylates. 

Limitations: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the 

water solubility by 10X, no effects at saturation are expected. 

Data: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

CBI CBI 185 1.5 0.64 0.71 -2.42 8e-_____

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 332 4.7 5.4 * P99-____

Data Not Included in SAR:

* indicates no effects at saturation

References: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 
SAR Methacrylates 12/2007

FISH ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the methacrylates fish chronic value (ChV) SAR. 

Predictions for this endpoint were estimated using the acute-to-chronic ratio, and were based on 

the acute fish SAR for methacrylates. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.7385 (log Kow) - 0.3619 

The ChV is in millimoles per liter (mM/L); N = 0 + 2; and the Coefficient of Determination (R2

) = 

N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Methacrylates, Fish ChV

y = -0.7385x - 0.3619

n = 0 + 2

-7.00

-5.00

-3.00

-1.00

1.00

3.00

5.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/L)

Application: 

This SAR may be used to estimate toxicity for methacrylates. 

Limitations: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are expected. 
Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

0 0 -0.36 1/10 F96 Methacrylates SAR

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

References: 

 
SAR Methacrylates 12/2007

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the methacrylates daphnid chronic value (ChV) SAR. 

Predictions for this endpoint were estimated using the acute-to-chronic ratio, and were based on 

the acute daphnid SAR for methacrylates. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.6382 log Kow + 0.5843 

The ChV is in millimoles per liter (mM/L); N = 0 + 2; and the Coefficient of Determination (R2

) = 

N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Methacrylates, Daphnid ChV

y = -0.6382x - 0.5843

n = 0 + 2

-7.00

-5.00

-3.00

-1.00

1.00

3.00

5.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnid ChV (mmol/L)

Application: 

This SAR may be used to estimate toxicity for methacrylates. 

Limitations: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are expected. 
Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

CBI CBI 203 1.8 2.3 1.8 -2.05 1/10 D48 Methacrylates SAR; 

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

References:
SAR Methacrylates 12/2007

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae ChV values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.233 (log Kow) - 2.516 

The ChV is in millimoles per liter (mM/L); N = 1 + 2; and the Coefficient of Determination (R2

) = 

N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Methacrylates, Algal ChV

y = -0.233x - 2.516

n = 1 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/L)

 

Application: 

This SAR may be used to estimate toxicity for methacrylates. 
Limitations: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are expected. 

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

CBI CBI 185 1.5 0.64 0.4 -2.67 8e-_____

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 332 4.7 5.4 * P99-____

Data Not Included in SAR:

* indicates no effects at saturation

References: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 
SAR Phenols 12/2007

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol water partition 

coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The SAR 

equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.7322 (log Kow) + 0.6378 

The LC50 is in millimoles per liter (mM/L); N = 203 + 13; and the Coefficient of Determination (R2

) = 

0.8393. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Fish 96-h LC50

y = -0.7322x + 0.6378

R2

 = 0.8393

n = 203 + 13

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g., catechol) 
If the log Kow value is greater than 7.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

103-90-2 4-Acetamidophenol 151 0.49 0.27 0.46 814 0.73 Sangster, 1994 DUL

621-42-1 3-Acetamidophenol 151 0.49 0.27 0.73 1130 0.87 Hansch & Leo, 1985 DUL

614-80-2 2-Acetamidophenol 151 0.72 0.62 0.72 22.1 -0.83 Hansch & Leo, 1985 DUL

614-80-2 2-Acetamidophenol 151 0.72 0.62 0.72 33 -0.66 Hansch & Leo, 1985 DUL

15128-82-2 3-Hydroxy-2-nitropyridine 140 0.92 0.72 167 0.08 DUL

6636-78-8 2-Chloro-3-pyridinol 130 1.4 0.97 622 0.68 DUL

108-46-3 Resorcinol 110 0.81 1 0.8 40 -0.44 Hansch, C. et al., 1995 Ewell et al., 1986

108-46-3 Resorcinol 110 0.81 1 0.8 100 -0.04 Hansch, C. et al., 1995 Degraeve, 1980

108-46-3 Resorcinol 110 0.81 1 0.8 110 0.00 Hansch, C. et al., 1995 Curtis & Ward, 1981

120-80-9 Catechol 110 0.89 1 0.88 3.5 -1.50 Hansch & Leo, 1985 Datasheet

120-80-9 Catechol 110 0.89 1 0.88 8.9 -1.09 Hansch & Leo, 1985 Degraeve, 1980

120-80-9 Catechol 110 0.89 1 0.88 9.22 -1.08 Hansch & Leo, 1985 DUL

65-45-2 2-Hydroxybenzamide 137 1.3 1 1.28 101 -0.13 Hansch & Leo, 1985 DUL

121-33-5 Vanillin 152 1.4 1.1

1.21; 

1.23 57 -0.43 Hansch & Leo, 1985; SIDS SIDS

121-33-5 Vanillin 152 1.4 1.1 1.21 123 -0.09 Hansch & Leo, 1985 SIDS

6602-32-0 2-Bromo-3-pyridinol 174 1.5 1.2 469 0.43 DUL

108-95-2 Phenol 94 1.5 1.5 1.46 8.9 -1.02 Hansch & Leo, 1985 Degraeve, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 10.2 -0.96 Hansch & Leo, 1985 EPA, 1980

CBI CBI 94 1.5 1.5 1.46 13 -0.86 Hansch & Leo, 1985 P98-____

CBI CBI 94 1.5 1.5 1.46 12.31 -0.88 Hansch & Leo, 1985 P05-____

108-95-2 Phenol 94 1.5 1.5 1.46 16.4 -0.76 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 16.7 -0.75 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 19 -0.69 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 24.8 -0.58 Hansch & Leo, 1985 DUL

108-95-2 Phenol 94 1.5 1.5 1.46 26 -0.56 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 28.8 -0.51 Hansch & Leo, 1985 DUL

108-95-2 Phenol 94 1.5 1.5 1.46 29.8 -0.50 Hansch & Leo, 1985 Konemann & Musch, 1981

108-95-2 Phenol 94 1.5 1.5 1.46 32 -0.47 Hansch & Leo, 1985 Ewell et al., 1986

108-95-2 Phenol 94 1.5 1.5 1.46 32.4 -0.46 Hansch & Leo, 1985 DUL

108-95-2 Phenol 94 1.5 1.5 1.46 34.9 -0.43 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 36 -0.42 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 36.3 -0.41 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 37 -0.40 Hansch & Leo, 1985 Veith GD & Broderius SJ, 1987

108-95-2 Phenol 94 1.5 1.5 1.46 43 -0.34 Hansch & Leo, 1985 Saarikoski & Viluksela, 1982

108-95-2 Phenol 94 1.5 1.5 1.46 44.5 -0.32 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 49.7 -0.28 Hansch & Leo, 1985 DUL

108-95-2 Phenol 94 1.5 1.5 1.46 67.5 -0.14 Hansch & Leo, 1985 Degraeve

150-19-6 3-Methoxyphenol 124 1.6 1.6 1.34 74 -0.22 Hansch & Leo, 1985 DUL

150-19-6 3-Methoxyphenol 124 1.6 1.6 1.34 74 -0.22 Hansch & Leo, 1985 Veith GD & Broderius SJ, 1987

150-76-5 4-Methoxyphenol 124 1.6 1.6 1.58 110 -0.05 Hansch & Leo, 1985 DUL

150-76-5 4-Methoxyphenol 124 1.6 1.6 1.58 110 -0.05 Hansch & Leo, 1985 Veith GD & Broderius SJ, 1987

16879-02-0 6-Chloro-2-pyridinol 130 0.93 1.7 214 0.22 DUL

4214-79-3 5-Chloro-2-pyridinol 130 1.8 1.7 1140 0.94 DUL

2138-22-9 4-Chlorocatechol 145 2 1.7 1.58 -1.96 DUL

CBI CBI 212 1.6 1.7 1.2 60 -0.55 HPLC P98-____

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 31.7 -0.64 Hansch & Leo, 1985 Broderius et al., 2005

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 6.93 -1.30 Hansch & Leo, 1985 Marking, 1991

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 14.2 -0.99 Hansch & Leo, 1985 Saarikoski & Viluksela, 1982

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 37.3 -0.57 Hansch & Leo, 1985 DUL

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 41 -0.53 Hansch & Leo, 1985 DUL

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 41 -0.53 Hansch & Leo, 1985 Holcombe, GW et al., 1984

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 58.6 -0.38 Hansch & Leo, 1985 DUL

554-84-7 3-Nitrophenol 139 1.9 1.9 2 11.8 -1.07 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

88-75-5 2-Nitrophenol 139 1.9 1.9 1.8 160 0.06 Hansch & Leo, 1985 DUL

106-44-5 p-Cresol 108 2 2.1 1.95 7.9 -1.14 Hansch & Leo, 1985 Datasheet

106-44-5 4-Methylphenol 108 2 2.1 1.94 16.5 -0.82 Hansch & Leo, 1985 Veith GD & Broderius SJ, 1987

106-44-5 p-Cresol 108 2 2.1 1.95 28.6 -0.58 Hansch & Leo, 1985 Datasheet

108-39-4 m-Cresol 108 2 2.1 1.95 8.9 -1.08 Hansch & Leo, 1985 Datasheet

108-39-4 3-Methylphenol 108 2 2.1 1.96 23.1 -0.67 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982
108-39-4 m-Cresol 108 2 2.1 1.95 55.9 -0.29 Hansch & Leo, 1985 Datasheet

1319-77-3 mixed-Cresol 108 2 2.1 1.95 12.8 -0.93 Hansch & Leo, 1985 DUL

95-48-7 o-Cresol 108 2 2.1 1.95 8.4 -1.11 Hansch & Leo, 1985 Datasheet

95-48-7 o-Cresol 108 2 2.1 1.95 14 -0.89 Hansch & Leo, 1985 DUL

95-48-7 o-Cresol 108 2 2.1 1.95 18.2 -0.77 Hansch & Leo, 1985 Datasheet

552-41-0

2'-Hydroxy-4'-

methoxyacetophenone 166 2 2.1 54.9 -0.48 DUL

552-41-0

2'-Hydroxy-4'-

methoxyacetophenone 166 2 2.1 87.8 -0.28 DUL

2150-47-2

Methyl, 2,4-

dihydroxybenzoate 168 1.9 2.1 45.8 -0.56 DUL

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 6.11 -1.32 Hansch, C. et al., 1995 DUL

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 8.5 -1.18 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

108-43-0 3-Chlorophenol 129 2.5 2.2 2.25; 2.5 6.4 -1.30 Hansch, C. et al., 1995; UnknoKonemann & Musch, 1981

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 9.41 -1.14 Hansch, C. et al., 1995 DUL

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 9.41 -1.14 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 11.2 -1.06 Hansch, C. et al., 1995 Konemann & Musch, 1981

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 13.8 -0.97 Hansch, C. et al., 1995 DUL

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 13.8 -0.97 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

769-28-8

3-Cyano-4,6-dimethyl-2-

hydroxypyridine 148 1.8 2.3 157 0.03 DUL

3428-24-8 4,5-Dichlorocatechol 179 2.7 2.3 0.89 -2.30 DUL

CBI CBI 120 2.2 2.4 10 -1.08 L96-____

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 16.6 -0.87 Hansch & Leo, 1985 DUL

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 16.6 -0.87 Hansch & Leo, 1985 Holcombe, GW et al., 1984

123-07-9 4-Ethylphenol 122 2.5 2.6 2.58 10.4 -1.07 Hansch & Leo, 1985 DUL

123-07-9 4-Ethylphenol 122 2.5 2.6 2.58 10.4 -1.07 Hansch & Leo, 1985 Veith GD & Broderius SJ, 1987

2460-49-3 4,5-Dichloroguaiacol 193 2.9 2.6 3.26 4.47 -1.64 Hansch & Leo, 1985 DUL

2460-49-3

4,5-Dichloro-2-

methoxyphenol 193 2.9 2.6 3.26 4.8 -1.60 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

59-50-7 4-Chloro-3-methylphenol 143 3 2.7 3.1 4.05 -1.55 Hansch, C. et al., 1995 DUL

59-50-7 4-Chloro-3-methylphenol 143 3 2.7 3.1 5.72 -1.40 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

59-50-7 4-Chloro-3-methylphenol 143 3 2.7 3.1 7.38 -1.29 Hansch, C. et al., 1995 DUL

6640-27-3 2-Chloro-4-methylphenol 143 2.7 2.7 35.9 -0.60 Veith GD & Broderius SJ, 1987

90-15-3 1-Naphthol 144 2.7 2.7 2.85 3.57 -1.61 Hansch & Leo, 1985 Broderius et al., 2005

90-15-3 1-Naphthol 144 2.7 2.7 2.85 4.63 -1.49 Hansch & Leo, 1985 DUL

90-15-3 1-Naphthol 144 2.7 2.7 2.85 4.63 -1.49 Hansch & Leo, 1985 Veith GD & Broderius SJ, 1987

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 4.2 -1.59 Hansch, C. et al., 1995 Konemann & Musch, 1981

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 5.5 -1.47 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 7.75 -1.32 Hansch, C. et al., 1995 DUL

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 7.75 -1.32 Hansch, C. et al., 1995 Holcombe, GW et al., 1984

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 7.75 -1.32 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

591-35-5 3,5-Dichlorophenol 163 3.3 2.8 3.62 2.7 -1.78 Hansch, C. et al., 1995 Konemann & Musch, 1981

87-65-0 2,6-Dichlorophenol 163 2.6 2.8 2.75 7.8 -1.32 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

17754-90-4

4-(Diethylamino) 

salicyaldehyde 193 3 2.8 5.36 -1.56 DUL

1745-81-9 2-Allylphenol 134 2.6 2.9 15 -0.95 DUL

1745-81-9 2-Allylphenol 134 2.6 2.9 15 -0.95 Veith GD & Broderius SJ, 1987

1891-95-8

3,5-Dichloro-4-

hydroxybenzonitrile 188 2.5 2.9 24.3 -0.89 DUL

1761-61-1 5-Bromosalicylaldehyde 201 2.8 2.9 1.3 -2.19 DUL

88-30-2

3-Trifluoromethyl-4-

nitrophenol 207 2.8 2.9 9.14 -1.36 DUL

645-56-7 4-Propylphenol 136 3 3 3.2 11 -1.09 Sangster,1993 DUL

645-56-7 4-Propylphenol 136 3 3 3.2 11 -1.09 Sangster,1993 Veith GD & Broderius SJ, 1987

118-61-6 Ethyl salicylate 166 3 3.1 2.95 19.8 -0.92 Korenman & Danilov, 1990 DUL

118-61-6 Ethyl salicylate 166 3 3.1 2.95 20.7 -0.90 Korenman & Danilov, 1990 DUL

2539-26-6

3,4,5-Trichloro-2,6-

dimethoxyphenol 258 2.9 3.1 3.74 3.4 -1.88 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

2416-94-6 2,3,6-Trimethylphenol 136 2.9 3.2 2.67 0.39 -2.54 Sangster, 1993 Saarikoski & Viluksela, 1982

2416-94-6 2,3,6-Trimethylphenol 136 2.9 3.2 2.67 8.2 -1.22 Sangster, 1993 DUL

527-60-6 2,4,6-Trimethylphenol 136 3 3.2 2.73 13 -1.02 Sangster,1993 DUL

88-04-0

4-Chloro-3,5-

dimethylphenol 156 3.5 3.3 3.27 3.4 -1.66 Daylight, 1999 Saarikoski & Viluksela, 1982

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 4.09 -1.62 Pomona, 1987 Broderius et al., 2005

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 4.79 -1.55 Pomona, 1987 Broderius et al., 2005

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 6.15 -1.44 Pomona, 1987 DUL

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 6.15 -1.44 Pomona, 1987 Veith GD & Broderius SJ, 1987

87-17-2 Salicylanilide 213 3.3 3.3 3.27 3.95 -1.73 Hansch & Leo, 1985 DUL

98-54-4 p-tert-Butylphenol 150 3.3 3.4 3.31 5.15 -1.46 Hansch & Leo, 1985 DUL

98-54-4 4-Tert-butylphenol 150 3.3 3.4 3.31 5.15 -1.46 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

1689-84-5

3,5-Dibromo-4-

hydroxybenzonitrile 277 2.9 3.4 11.5 -1.38 DUL

1689-84-5

3,5-Dibromo-4-

hydroxybenzonitrile 277 2.9 3.4 13.8 -1.30 DUL

89-83-8

Phenol, 5-methyl-2-(1-

methylethyl)- 150 3.4 3.5 3.3 3.2 -1.67 Hansch, C. et al., 1995 Ewell et al., 1986

609-19-8 3,4,5-Trichlorophenol 197 3.8 3.5 4.01 1.1 -2.25 Hansch, C. et al., 1995 Konemann & Musch, 1981
88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 2.3 -1.93 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 2.8 -1.85 Hansch, C. et al., 1995 DUL

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 4.55 -1.64 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 4.55 -1.64 Hansch, C. et al., 1995 DUL

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 9.16 -1.33 Hansch, C. et al., 1995 DUL

933-75-5 2,3,6-Trichlorophenol 197 3.2 3.5 3.77 5.1 -1.59 Hansch, C. et al., 1995 Konemann & Musch, 1981

933-78-8 2,3,5-Trichlorophenol 197 3.6 3.5 3.84 1.6 -2.09 Hansch, C. et al., 1995 Konemann & Musch, 1981

95-95-4 2,4,5-Trichlorophenol 197 3.6 3.5 3.72 1.2 -2.22 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

831-82-3 p-Phenoxyphenol 186 3.8 3.6 3.35 4.95 -1.57 Hansch et al., 1995 DUL

831-82-3 4-Phenoxyphenol 186 3.8 3.6 3.35 4.96 -1.57 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

1689-82-3 p-Phenylazophenol 198 4 3.6 1.17 -2.23 DUL

1689-82-3 p-Phenylazophenol 198 4 3.6 1.17 -2.23 Veith GD & Broderius SJ, 1987

1689-82-3 p-Phenylazophenol 198 4 3.6 1.64 -2.08 Broderius et al., 2005

NK

3,4,5-Trichloro-2-

methoxyphenol 227 3.3 3.6 3.77 2.1 -2.03 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

1198-55-6 Tetrachlorocatechol 248 3.3 3.6 4.29 1.27 -2.29 Hansch & Leo, 1985 DUL

1198-55-6

3,4,5,6-Tetrachloro-2-

hydroxyphenol 248 3.3 3.6 4.3 2.5 -2.00 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

CBI CBI 207 3.8 3.7 4.4 -1.67 P91-____

88-85-7

2-Sec-butyl-4,6-

dinitrophenol 240 3.7 3.7 3.6 0.41 -2.77 Hansch et al., 1995 DUL

88-85-7

2-Sec-butyl-4,6-

dinitrophenol 240 3.7 3.7 3.6 0.7 -2.54 Hansch et al., 1995 DUL

118-55-8 Phenyl salicylate 214 4 3.8 1.18 -2.26 DUL

90-59-5

3,5-

Dibromosalicylaldehyde 280 3.4 3.8 0.85 -2.52 DUL

80-46-6 p-tert-Pentylphenol 164 3.8 3.9 2.59 -1.80 DUL

80-46-6 4-Tert-pentylphenol 164 3.8 3.9 2.59 -1.80 Veith GD & Broderius SJ, 1987

1689-83-4

3.5-Diiodo-4-

hydroxybenzonitrile 371 3.3 3.9 3.43 6.8 -1.74 Comer, J. et al., 1995 DUL

2409-55-4

2-Tert-butyl-4-

methylphenol 164 3.8 4 2.1 -1.89 Saarikoski & Viluksela, 1982

4901-51-3 2,3,4,5-Tetrachlorophenol 232 4.1 4.1 4.21 0.41 -2.75 Hansch, C. et al., 1995 DUL

4901-51-3 2,3,4,5-Tetrachlorophenol 232 4.1 4.1 4.21 0.77 -2.48 Hansch, C. et al., 1995 Konemann & Musch, 1981

58-90-2 2,3,4,6-Tetrachlorophenol 232 3.8 4.1 4.45 1.03 -2.35 Hansch, C. et al., 1995 DUL

58-90-2 2,3,4,6-Tetrachlorophenol 232 3.8 4.1 4.45 1.1 -2.32 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

935-95-5 2,3,5,6-Tetrachlorophenol 232 3.8 4.1 3.88 1.4 -2.22 Hansch, C. et al., 1995 Konemann & Musch, 1981

118-79-6 2,4,6-Tribromophenol 331 3.9 4.2 4.13 6.54 -1.70 Hansch & Leo, 1985 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.0986 -3.43 Hansch, C. et al., 1995 DUL

CBI CBI 266 4.3 4.7 5.12 0.13 -3.31 Hansch, C. et al., 1995 P02-____

CBI CBI 266 4.3 4.7 5.12 0.14 -3.28 Hansch, C. et al., 1995 P01-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.15 -3.25 Hansch, C. et al., 1995 P98-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.19 -3.15 Hansch, C. et al., 1995 P98-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.19 -3.15 Hansch, C. et al., 1995 P00-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.19 -3.15 Hansch, C. et al., 1995 P92-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.19 -3.15 Hansch, C. et al., 1995 P92-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.21 -3.10 Hansch, C. et al., 1995 P00-____ Positive Control

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.222 -3.08 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.237 -3.05 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 DUL

CBI CBI 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 L92-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 P93-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 P94-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 P94-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 P90-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 P92-____ Positive Control

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.242 -3.04 Hansch, C. et al., 1995 DUL

CBI CBI 266 4.3 4.7 5.12 0.26 -3.01 Hansch, C. et al., 1995 P94-____ Positive Control

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.261 -3.01 Hansch, C. et al., 1995 DUL

CBI CBI 266 4.3 4.7 5.12 0.28 -2.98 Hansch, C. et al., 1995 P94-____ Positive Control

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.301 -2.95 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.32 -2.92 Hansch, C. et al., 1995 Ewell et al., 1986

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.32 -2.92 Hansch, C. et al., 1995 Ewell et al., 1986

CBI CBI 266 4.3 4.7 5.12 0.33 -2.91 Hansch, C. et al., 1995 P95-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.33 -2.91 Hansch, C. et al., 1995 P95-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.34 -2.89 Hansch, C. et al., 1995 P95-____ Positive Control

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.35 -2.88 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.38 -2.85 Hansch, C. et al., 1995 Konemann & Musch, 1981

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.381 -2.84 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.44 -2.78 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

CBI CBI 288 4.3 4.7 0.081 -3.55 P92-____
CBI CBI 288 4.3 4.7 0.088 -3.51 P92-____ 

CBI CBI 288 4.3 4.7 0.103 -3.45 P93-____ Positive Control

CBI CBI 288 4.3 4.7 0.12 -3.38 P94-____ Positive Control

CBI CBI 288 4.3 4.7 0.24 -3.08 P94-____

CBI CBI 288 4.3 4.7 0.4 -2.86 P01-____ Positive Control

CBI CBI 270 5.1 5 0.54 -2.70 8(e)-____

609-23-4 2,4,6-Triiodophenol 472 4.6 5 1.21 -2.59 DUL

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 0.21 -2.99

TSCA 8(e) Triage Data 

Summary

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 0.25 -2.92 8(e)-2453

104-40-5 Nonylphenol 220 6.2 6 5.76 0.14 -3.20 Itokawa et al., 1989 DUL

104-40-5 4-Nonylphenol 220 6.2 6 5.76 0.14 -3.20 Veith GD & Broderius SJ, 1987

25154-52-2 p-Nonylphenol 220 6.6 6 5.76 0.3 -2.87 Itokawa, H. et al., 1989 8(e)-10001

608-71-9 Pentabromophenol 489 4.9 6 0.093 -3.72 DUL

732-26-3 2,4,6-Tri-tert-butylphenol 262 7 6.4 6.06 0.0609 -3.63 Chem Inspect Test Inst., 1992 DUL

SAR Data Not Included in Regression Equation:

CBI CBI 355 4.5 3.8

4.5@ pH 

6.3 * Unknown P92-____

CBI CBI 355 4.5 3.8 7.3; >4.3 * HPLC; shake flask P01-____

CBI CBI 353 5.9 4.9 * P88-

CBI CBI 316 7.2 5.6 * P94-____

CBI CBI 426 7.2 6.4 * P94-____

CBI CBI 371 5.1 6.9 *2.5 *-2.17 P94-____

CBI CBI 262 7 7 *0.6 *-2.64 P01-____

CBI CBI 553 8 7.6 * P91-____

CBI CBI 438 8.9 7.8 * P90-____

CBI CBI 531 7.9 8.9 *1.9 *-2.45 P95-____

CBI CBI 451 10 9 * P91-____/8(e)-____

CBI CBI 347 11 10 * P94-____

CBI CBI 644 9.3 12 * P90-____

Data Not Included in SAR:

1987-50-4 4-Heptylphenol 192 5.1 5 0.2 to 0.3 -2.98 to -2.81 Knut-Erik T. et al., 1995

* indicates no effects at saturation

 

References: 

Alexander HC, Dill DC, Smith LW, Guiney PD, and Dorn P. 1988. Bisphenol A: Acute aquatic toxicity. 

Environ. Toxicol. Chem. 7:19-26. 

Broderius et al.. 2005. Toxicity of mixtures to the fathead minnow. Environ. Toxicol. Chem. 24: p.3121 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990 Acute toxicities of organic 

chemicals to Fathead minnows (Pimephales promelas). Superior, WI: Center for Lake Superior 

Environmental Studies, University of Wisconsin-Superior. Volume 1-5. [note: the five volumes have 

different author sequence & publication years; DUL] 

Curtis MW and Ward CH. 1981. Aquatic toxicity of forty industrial chemicals: Testing in support of 

hazardous substance spill prevention regulation. Journal of Hydrology 51:359-367. 

DeGraeve GM, Geiger DL, Meyer JS, Bergman HL. 1980. Acute and embryo-larval toxicity of phenolic 

compounds to aquatic biota. Arch. Environ. Contam. Toxicol. 9:557-568. 

Ewell WS, Gorsuch JW, Kringle RO, Robillard KA, and Spiegel RC. 1986. Simultaneous evolution of the 

acute effects of chemicals on seven aquatic species. Environ. Toxicol. Chem. 5:831-840. 

Holcombe GW, Phipps GL, Knuth M, and Felhaber T. 1984. The acute toxicity of selected substituted 

phenols, benzenes, and benzioic acid esters to fathead minnows, Pimephales promelas. Environ. 

Pollution, Ser. A, 35:367-381. 

Holcombe GW, Phipps GL, and Fiandt JT. 1982. Effects of phenol, 2,4-dimethylphenol, 2,4-

dichlorophenol, and pentachlorophenol on embryo, larval, and early-juvenile fathead minnows 

(Pimephales promelas). Arch. Environ. Contam. Toxicol. 11:73-78. 
Knut-Erik T, Olsen AJ, Ingebrigtsen K, Johnsen S, and Zachariassen KE. 1995. Toxicity and toxicokinetic 

behavior of 4-Heptylphenol in juvenile cod (Gadus morhua). Fifth SETAC-Europe Congress, 

Environmental Science and Vulnerable Ecosystems. (Abstract: 0208) 

Konemann H, and Musch A. 1981. Quantitative structure-activity relationships in fish toxicity studies. Part 

2: The influence of pH on the SAR of chlorophenols. Toxicology 19:223-228. 

Marking LL, Howe GE, and Bills TD. 1991. Temperature and pH effects on acute and chronic toxicity of 

four chemicals to amphipods (Gammarus pseudolimnaeus) and rainbow trout (Oncorhynchus mykiss). 

EPA/600/X-90/286. Gulf Breeze, FL: Environmental Research Laboratory, Office of Research and 

Development, United States Environmental Protection Agency. August. 

Saarikoski J and Viluksela M. 1982. Relation between physiochemical properties of phenol and their 

toxicity and accumulation in fish. Ecotoxicology and Environmental Safety 6:501-512. 

United States Environmental Protection Agency (DUL). 1992. Aquatic toxicity database. Duluth, MN: 

USEPA, ERL - Duluth. 

SIAR. 1998. SIDS Initial Assessment Report. SIAR for the 5th SIAM. Vanilin. Sponsor country: Norway. 

U.S. Environmental Protection Agency (USEPA). 1980. Ambient Water Quality Criteria for Phenol. EPA440-5-80-066. Washington, DC: Criteria and Standards Division, Office of Water Regulations and 

Standards, USEPA. 

U.S. Environmental Protection Agency (USEPA). 1984. Dynamic 14-day acute toxicity of octylphenol to 

rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. Washington, DC: OTS 

Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from data 

submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 Stat. 2003, October 

11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Veith GD and Broderius SJ. 1987. Structure-toxicity relationships for industrial chemicals causing type (II) 

narcosis syndrome. IN: Kaiser KLE (ed.). QSAR in Environmental Toxicology - II. New York: D. Reidel 

Publishing Company. pp. 385-391. 
SAR Phenols 12/2007

FISH 14-d LC50 (Mortality) 

ESTIMATED TOXICITY: 

No adequate data were available for the phenols SAR fish 14-d LC50 endpoint. Predictions for this 

endpoint are based on SARs for neutral organics. The neutral organic SAR equation used to estimate 

toxicity is: 

Log LC50 (mmol/L) = -0.8729 log Kow + 1.6375 

To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Fish 14-d LC50

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 14-d LC50 (based on 

mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g., catechol) 
If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 14-d 

LC50 

(mg/L)

Log Fish 14-d 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 14-d LC50)

140-66-9

4-(1,1,3,3-

Tetramethylbutyl)-phenol 206 5.2 5.3 0.12 -3.23 8(e)-9729

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

References: 
SAR Phenols 12/2007

DAPHNID 48-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the octanol water partition 

coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The SAR 

equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = - 0.5667 (log Kow) - 0.1481 

The LC50 is in millimoles per liter (mM/L); N = 63 + 7; and the Coefficient of Determination (R2

) = 0.7034. 

To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 7 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Daphnia 48-h LC50

y = -0.5667x - 0.1481

R2

 = 0.7034

n = 63 + 7

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 

(mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g., catechol) 

If the log Kow value is greater than 5.5, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Data: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

701-82-6 3-Hydroxyphenylurea 152 0.18 -0.12 93 -0.21 Kuhn, R. et al., 1989

108-95-2 Phenol 94 1.5 1.5 1.46 3.1 -1.48 Hansch & Leo, 1985 Oris, 1991

108-95-2 Phenol 94 1.5 1.5 1.46 10 -0.97 Hansch & Leo, 1985 Kuhn, R. et al., 1989

108-95-2 Phenol 94 1.5 1.5 1.46 14 -0.83 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 36.39 -0.41 Hansch & Leo, 1985 EPA, 1980

767-00-0 4-Hydroxybenzonitrile 119 1.6 1.6 1.6 15 -0.90 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

500-99-2 3,5-Dimethoxyphenol 154 1.6 1.7 1.64 2.7 -1.76 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

CBI CBI 212 1.6 1.7 1.2 71 -0.48 HPLC P98-____

100-02-7 P-Nitrophenol 139 1.9 1.9 1.91 4.7 -1.47 Hansch & Leo, 1985 Kuhn, R. et al., 1989

88-75-5 O-Nitrophenol 139 1.9 1.9 1.8 17 -0.91 Hansch & Leo, 1985 Kuhn, R. et al., 1989

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 22 -0.80 Hansch & Leo, 1985 Le Blanc, G., 1980

106-44-5 p-Cresol 108 2 2.1 1.95 7.7 -1.15 Hansch & Leo, 1985 Kuhn, R. et al., 1989

95-48-7 o-Cresol 108 2 2.1 1.95 9.5 -1.06 Hansch & Leo, 1985 Sloof, 1983

95-48-7 o-Cresol 108 2 2.1 1.95 9.6 -1.05 Hansch & Leo, 1985 Sloof, 1983

95-48-7 o-Cresol 108 2 2.1 1.95 16.4 -0.82 Hansch & Leo, 1985 Sloof, 1983

106-44-5 p-Cresol 108 2 2.1 1.95 22.7 -0.68 Hansch & Leo, 1985 DeGraeve

106-48-9 p-Chlorophenol 129 2.5 2.2 2.39 2.5 -1.71 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 2.6 -1.70 Hansch, C. et al., 1995 Le Blanc, G., 1980

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 4.1 -1.50 Hansch, C. et al., 1995 Le Blanc, G., 1980

CBI CBI 120 2.2 2.4 1.9 -1.80 L96-____

95-56-7 o-Bromophenol 173 2.4 2.4 2.35 0.9 -2.28 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

98-17-9 3-(Trifluoromethyl)phenol 162 2.9 2.5 2.95 11 -1.17 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 2.1 -1.76 Hansch & Leo, 1985 Le Blanc, G., 1980

123-07-9 p-Ethylphenol 122 2.5 2.6 2.58 5.7 -1.33 Hansch & Leo, 1985 Kuhn, R. et al., 1989

6640-27-3 4-Chloro-6-methylphenol 143 3 2.7 2.63 0.29 -2.69 Hansch, C. et al., 1995 Le Blanc, G., 1980

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 1.4 -2.07 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 2.6 -1.80 Hansch, C. et al., 1995 Le Blanc, G., 1980

576-24-9 2,3-Dichlorophenol 163 2.8 2.8 2.84 3.1 -1.72 Kuhn, R. et al., 1989

87-65-0 2,6-Dichlorophenol 163 2.6 2.8 2.75 3.4 -1.68 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

527-60-6 2,4,6-Trimethylphenol 136 3 3.2 2.73 3.3 -1.62 Sangster,1993 Kuhn, R. et al., 1989

88-04-0

4-Chloro-3,5-

dimethylphenol 156 3.5 3.3 3.27 4.5 -1.54 Daylight, 1999 Kuhn, R. et al., 1989

90-43-7 o-Phenylphenol 170 3.1 3.3 3.09 1.5 -2.05 Pomona, 1987 Kuhn, R. et al., 1989

98-54-4 4-tert-Butylphenol 150 3.3 3.4 3.31 3.9 -1.59 Hansch & Leo, 1985 Kuhn, R. et al., 1989

1570-65-6

2,4-Dichloro-6-

methylphenol 177 3.5 3.4 0.43 -2.61 Le Blanc, G., 1980

95-95-4 2,4,5-Trichlorophenol 197 3.6 3.5 3.72 0.9 -2.34 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 2.2 -1.95 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

95-95-4 2,4,5-Trichlorophenol 197 3.6 3.5 3.72 2.7 -1.86 Hansch, C. et al., 1995 Le Blanc, G., 1980

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 6 -1.52 Hansch, C. et al., 1995 Le Blanc, G., 1980

CBI CBI 207 3.8 3.7 2.7 -1.88 P91-____

Nk

2'-Methyl-2-hydroxy-3-

nitrobenzanilide 272 3.5 3.7 0.947 -2.46 Dai & Wang, 2000

Nk

2'-Ethoxy-2-hydroxy-5-

nitrobenzanilide 302 3.4 3.7 0.653 -2.67 Dai & Wang, 2000

Nk

2'-Ethoxy-2-hydroxy-3-

nitrobenzanilide 302 3.4 3.7 0.836 -2.56 Dai & Wang, 2000

Nk

4'-Methoxy-2-hydroxy-5-

nitrobenzanilide 288 3.5 3.8 0.637 -2.66 Dai & Wang, 2000

Nk

4'-Methoxy-2-hydroxy-3-

nitrobenzanilide 288 3.5 3.8 0.654 -2.64 Dai & Wang, 2000

58-90-2 2,3,4,6-Tetrachlorophenol 232 3.8 4.1 4.45 0.29 -2.90 Hansch, C. et al., 1995 Le Blanc, G., 1980

935-95-5 2,3,5,6-Tetrachlorophenol 232 3.8 4.1 3.88 0.57 -2.61 Hansch, C. et al., 1995 Le Blanc, G., 1980

Nk 4'-Methyl-2-hydroxy-3- 272 4 4.2 0.735 -2.57 Dai & Wang, 2000

Nk 4'-Methyl-2-hydroxy-5- 272 4 4.2 0.753 -2.56 Dai & Wang, 2000

NK

4'-Chloro-2-hydroxy-5-

nitrobenzanilide 293 4.3 4.3 0.137 -3.33 Dai & Wang, 2000

NK

4'-Chloro-2-hydroxy-3-

nitrobenzanilide 293 4.3 4.3 0.17 -3.24 Dai & Wang, 2000

Nk

4'-Ethoxy-2-hydroxy-3-

nitrobenzanilide 302 4 4.3 0.483 -2.80 Dai & Wang, 2000

NK

2'-Methyl-3'-chloro-2-

hydroxy-5-nitrobenzanilide 307 4.3 4.3 0.288 -3.03 Dai & Wang, 2000

NK

2'-Methyl-5'-chloro-2-

hydroxy-5-nitrobenzanilide 307 4.3 4.3 0.301 -3.01 Dai & Wang, 2000

NK

2'-Methyl-3'-chloro-2-

hydroxy-3-nitrobenzanilide 307 4.3 4.3 0.327 -2.97 Dai & Wang, 2000

NK

2'-Methyl-5'-chloro-2-

hydroxy-3-nitrobenzanilide 307 4.3 4.3 0.36 -2.93 Dai & Wang, 2000

CBI CBI 366 MF 4.4 2 -2.26 P94-____

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.48 -2.74 Hansch, C. et al., 1995 Sloof, 1983

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.55 -2.68 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.68 -2.59 Hansch, C. et al., 1995 Le Blanc, G., 1980

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 1.5 -2.25 Hansch, C. et al., 1995 Sloof, 1983

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 2 -2.12 Hansch, C. et al., 1995 Sloof, 1983

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 0.27 -2.88 8(e)-2454

1138-52-9 3,5-Di-tert-butylphenol 206 5.1 5.3 1.7 -2.08 Kuhn, R. et al., 1989
SAR Data Not Included in Regression Equation:

CBI CBI 355 4.5 3.8

4.5 @ pH 

6.3 * Unknown P92-____

CBI CBI 316 7.2 5.6 * P94-____

CBI CBI 426 7.2 6.4 * P94-____

CBI CBI 553 8 7.6 * P91-____

CBI CBI 531 7.9 8.9 *3.3 *-2.21 P95-____

CBI CBI 451 10 9 * P91-____/8(e)-____

CBI CBI 644 9.3 12 * P90-____

Data Not Included in SAR:

* indicates no effects at saturation

References: 

Dai J, Wang L. 2000. Quantitative structure-toxicity relationships for derivatives of benzanilides to 

Daphnia magna. Bull. Environ. Contam. Toxicol. 65:366-374. 

DeGraeve GM, Geiger DL, Meyer JS, Bergman HL. 1980. Acute and embryo-larval toxicity of phenolic 

compounds to aquatic biota. Arch. Environ. Contam. Toxicol. 9(5):557-568. 

Kuhns RM, Pattard KD, Pernak, Winter A. 1989. Results of the harmful effects of selected water 

pollutants (Anilines, Phenols, Aliphatic Compounds) to Daphnia magna. Water Res. 23(4):495-499. 

LeBlanc GA. 1980. Acute Toxicity of priority pollutants to water flea (Daphnia magna). Bulletin of 

Environmental Contamination and Toxicology 24:684-691. 

Oris et al. 1991. Environ. Toxicol. Chem. 10, 217-224. 

Sloof W, Canton JH, and Hermens JLM. 1983. Comparison of the susceptibility of 22 freshwater species 

to 15 chemical compounds. I. (Sub)Acute toxicity tests. Aquatic Toxicology 4: 113-128. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from data 

submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 Stat. 2003, October 

11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

United States Environmental Protection Agency (USEPA1). 1984. Dynamic 14-day acute toxicity of 

octylphenol to rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. 

Washington, DC: OTS Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.). 

 
SAR Phenols 12/2007

GREEN ALGAE 96-h EC50 (Growth) 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.6089 (log Kow) + 0.599 

The EC50 is in millimoles per liter (mM/L); N = 40 + 4; and the Coefficient of Determination (R2

) = 0.6748. 

To convert the EC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 7 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Algal 96-h EC50

y = -0.6089x + 0.599

R2

 = 0.6748

n = 40 + 4

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g., catechol) 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 
Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

108-95-2 Phenol 94 1.5 1.5 1.46 150 0.20 Hansch & Leo, 1985 Shigeoka, 1988

108-95-2 Phenol 94 1.5 1.5 1.46 370 0.60 Hansch & Leo, 1985 Shigeoka, 1988

500-99-2 3,5-Dimethoxy phenol 154 1.6 1.7 1.64 110 -0.15 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

CBI CBI 212 1.6 1.7 1.2 68 -0.49 HPLC P98-____

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 26 -0.73 Hansch & Leo, 1985 Kuhn & Pattard, 1990

106-44-5 p-Cresol 108 2 2.1 1.95 7.8 -1.14 Hansch & Leo, 1985 Kuhn & Pattard, 1990

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 8 -1.21 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

108-43-0 3-Chlorophenol 129 2.5 2.2 2.25; 2.5 29 -0.65 Hansch, C. et al., 1995; UnknoShigeoka, 1988

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 29 -0.65 Hansch, C. et al., 1995 Shigeoka, 1988

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 38 -0.53 Hansch, C. et al., 1995 Shigeoka, 1988

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 50 -0.41 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 70 -0.27 Hansch, C. et al., 1995 Shigeoka, 1988

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 170 0.12 Hansch, C. et al., 1995 Shigeoka, 1988

CBI CBI 120 2.2 2.4 3.5 -1.54 L96-____

95-56-7 2-Bromophenol 173 2.4 2.4 2.35 60 -0.46 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

12167-20-3 Nitrocresol 153 2.4 2.5 2.37 12 -1.11 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

591-35-5 3,5-Dichlorophenol 163 3.3 2.8 3.62 0.89 -2.26 Hansch, C. et al., 1995 Comber et al., 1995

591-35-5 3,5-Dichlorophenol 163 3.3 2.8 3.62 2.3 -1.85 Hansch, C. et al., 1995 Shigeoka, 1988

95-77-2 3,4-Dichlorophenol 163 3.2 2.8 3.3 3.2 -1.71 Hansch, C. et al., 1995 Shigeoka, 1988

576-24-9 2,3-Dichlorophenol 163 2.8 2.8 2.84 5 -1.51 Shigeoka, 1988

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 9.2 -1.25 Hansch, C. et al., 1995 Shigeoka, 1988

87-65-0 2,6-Dichlorophenol 163 2.6 2.8 2.75 9.7 -1.23 Hansch, C. et al., 1995 Shigeoka, 1988

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 11.5 -1.15 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 14 -1.07 Hansch, C. et al., 1995 Shigeoka, 1988

87-65-0 2,6-Dichlorophenol 163 2.6 2.8 2.75 29 -0.75 Hansch, C. et al., 1995 Shigeoka, 1988

527-60-6 2,4,6-Trimethylphenol 136 3 3.2 2.73 17 -0.90 Sangster,1993 Kuhn & Pattard, 1990

15950-66-0 2,3,4-Trichlorophenol 197 3.5 3.5 3.8 2 -1.99 Hansch, C. et al., 1995 Shigeoka, 1988

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 3.5 -1.75 Hansch, C. et al., 1995 Shigeoka, 1988

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 10 -1.29 Hansch, C. et al., 1995 Shigeoka, 1988

CBI CBI 207 3.8 3.7 8.4 -1.39 P91-____

58-90-2 2,3,4,6-Tetrachlorophenol 232 3.8 4.1 4.45 1.3 -2.25 Hansch, C. et al., 1995 Shigeoka, 1988

58-90-2 2,3,4,6-Tetrachlorophenol 232 3.8 4.1 4.45 10.1 -1.36 Hansch, C. et al., 1995 Shigeoka, 1988

3516-95-8

1-(2-Hydroxyphenyl)-3-

phenyl-1-propanone 226 4.2 4.2 0.64 -2.55 8(e)-15485

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.1 -3.42 Hansch, C. et al., 1995 Graff, L. et al., 2003

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.42 -2.80 Hansch, C. et al., 1995 Shigeoka, 1988

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 10.3 -1.41 Hansch, C. et al., 1995 Shigeoka, 1988

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 1.6 -2.11 8(e)-2453

CBI CBI 316 7.2 5.6 3.16 -2.00 P94-____

104-40-5 Nonylphenol 220 6.2 6 5.76 0.53 -2.62 Itokawa et al., 1989 Graff, L. et al., 2003

CBI CBI 277 6.4 6.3 0.12 -3.36 P01-____

SAR Data Not Included in Regression Equation:

CBI CBI 355 4.5 3.8

4.5 @ pH 

6.3 * Unknown P92-____

CBI CBI 355 4.5 3.8 7.3; >4.3 * HPLC; shake flask P01-____

CBI CBI 426 7.2 6.4 * P94-____

CBI CBI 531 7.9 8.9 *12 *-1.645 P95-____

Data Not Included in SAR:

59-50-7 4-Chloro-3-methylphenol 143 3 2.7 3.1 >10 >-1.16 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

* indicates no effects at saturation

References: 

Comber MHI, Smyth DV, Thompson RS. 1995. Assessment of the toxicity to algae of colored substances. 

Bull. Environ. Contam. Toxicol. 55:922-928. 

Graff L, Isnard P, Cellier P, Bastide J, Combon JP, Narbonne JF, Budzinski H, and Vasseur P. 2003. 

Toxicity of chemicals to microalgae in river and in standard waters. Environmental Toxicology and 

Chemistry, Vol. 22, No.6, pp.1368-1379. 

Kuhn R and Pattard M. 1990. Results of the harmful effects of water pollutants to green algae 

(Scenedesmus subspicatus) in the cell multiplication inhibition test. Water Res. 24:31-38. 

Shigeoka T, Sato Y, Takeda Y, Yoshida K, Yamauchi F. 1988. Acute toxicity of chlorophenols to green 

algae, Selenastrum capricornutum and Chlorella vulgaris, and quantitative structure-activity relationships. 

Environmental Toxicology and Chemistry ETOCDK 7(10):847-857. 
United States Environmental Protection Agency (USEPA1). 1984. Dynamic 14-day acute toxicity of 

octylphenol to rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. 

Washington, DC: OTS Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from data 

submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 Stat. 2003, October 

11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 
SAR Phenols 12/2007

FISH 30-d ChV 

ESTIMATED TOXICITY: 

The fish 30-d chronic values (ChV) used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.5981 (log Kow) - 0.7616 

The ChV is in millimoles per liter (mM/L); N = 40; and the Coefficient of Determination (R2

) = 0.7369. To 

convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Fish (30-Day) ChV 

y = -0.5981x - 0.7616

R2

 = 0.7369

n = 40

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 
1,2-di(OH) groups (e.g, catechol) 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the water 

solubility by 10X, no effects at saturation are predicted. A test duration of more than 30 days may result in 

a lower chronic toxicity; at 60 days the toxicity will be 20x lower than predicted by this SAR for phenols 

with a log Kow of 1.5 and 4x lower for phenols with a log Kow of 5.3. For an exposure of 60 days, a 

separate SAR has been developed. 

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (30 

Day) ChV 

(mg/L)

Log Fish (30 

Day) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish (30 Day) ChV)

108-95-2 Phenol 94 1.5 1.5 1.46 1.4 -1.83 Hansch & Leo, 1985 Degraeve, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 2.56 -1.56 Hansch & Leo, 1985 US EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 2.56 -1.56 Hansch & Leo, 1985 Holcomb, 1982

108-95-2 Phenol 94 1.5 1.5 1.46 2.87 -1.52 Hansch & Leo, 1985 DUL

51-28-5 2,4-Dinitro-phenol 184 1.8 1.7 1.67 0.272 -2.83 Hansch, C. et al., 1995 DUL

51-28-5 2,4-Dinitro-phenol 184 1.8 1.7 1.67 0.79 -2.37 Hansch, C. et al., 1995 Call et al., 1989

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 8.29 -1.22 Hansch & Leo, 1985 Broderius et al., 2005

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 1.65 -1.93 Hansch & Leo, 1985 DUL

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 3.38 -1.61 Hansch & Leo, 1985 Marking, 1991

106-44-5 p-Cresol 108 2 2.1 1.95 1.86 -1.76 Hansch & Leo, 1985 DUL

534-52-1 4,6-Dinitro-o-cresol 198 2.3 2.3 2.12 0.27 -2.87 Hansch, C. et al., 1995 DUL

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 0.491 -2.40 Hansch & Leo, 1985 DUL

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 2.41 -1.70 Hansch & Leo, 1985 DUL

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 2.5 -1.69 Hansch & Leo, 1985 Holcomb, 1982

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 2.5 -1.69 Hansch & Leo, 1985 DUL

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 0.353 -2.66 Hansch, C. et al., 1995 DUL

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 0.37 -2.64 Hansch, C. et al., 1995 Holcomb, 1982

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 1.21 -2.15 Pomona, 1987 DUL

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 1.9 -1.95 Pomona, 1987 Broderius et al., 2005

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 2.33 -1.86 Pomona, 1987 Broderius et al., 2005

87-17-2 Salicylanilide 213 3.3 3.3 3.27 0.0878 -3.38 Hansch & Leo, 1985 DUL

1689-84-5

3,5-Dibromo-4-

hydroxybenzonitrile 277 2.9 3.4 0.504 -2.74 DUL

1689-82-3 p-Phenylazophenol 198 4 3.6 0.645 -2.49 Broderius et al., 2005

88-85-7

2-Sec-butyl-4,6-

dinitrophenol (Dinoseb) 240 3.7 3.7 3.6 0.03 -3.90 Hansch et al., 1995 Call et al., 1989

88-85-7

2-Sec-butyl-4,6-

dinitrophenol (Dinoseb) 240 3.7 3.7 3.6 0.0458 -3.72 Hansch et al., 1995 DUL

88-85-7

2-Sec-butyl-4,6-

dinitrophenol (Dinoseb) 240 3.7 3.7 3.56 0.13 -3.27 Hansch, C. et al., 1995 Call et al., 1989

97-23-4

2,2-Methylene-bis-(4-

chlorophenol) 269 4.9 4.3 4.26 0.122 -3.34 Hansch, C. et al., 1995 DUL

CBI CBI 366 MF 4.4 0.25 -3.17 P94-____

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.024 -4.04 Hansch, C. et al., 1995 Spehar,1985

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.0244 -4.04 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.04 -3.82 Hansch, C. et al., 1995 Spehar,1985

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.0404 -3.82 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.049 -3.73 Hansch, C. et al., 1995 Spehar,1985

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.057 -3.67 Hansch, C. et al., 1995 Holcomb, 1982

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.0636 -3.62 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.089 -3.48 Hansch, C. et al., 1995 Spehar,1985

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.0892 -3.47 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.144 -3.27 Hansch, C. et al., 1995 Hedtke, 1986

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 0.04 -3.71 Datasheet

70-30-4

2,2-Methylene-bis-(3,4,6-

trichlorophenol) 

(hexachlorophene 407 7.1 6.9 7.54 0.012 -4.53 Hansch, C. et al., 1995 Call et al., 1989

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

108-46-3 Resorcinol 110 0.81 1 0.8 <3.16 <-1.54 Hansch, C. et al., 1995 Degraeve, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 <3.26 <-1.46 Hansch & Leo, 1985 DUL

95-48-7 o-Cresol 108 2 2.1 1.95 <1.33 <-1.91 Hansch & Leo, 1985 DUL

534-52-1 4,6-Dinitro-o-cresol 198 2.3 2.3 2.12 <0.183 <-3.03 Hansch, C. et al., 1995 DUL

95-95-4 2,4,5-Trichlorophenol 197 3.6 3.5 3.72 <0.0788 <-3.4 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

1689-82-3 4-Phenyl azo phenol 198 4 3.6 <0.219 <-2.96

Veith GD & Broderius SJ, 1987/ 

DUL

70-30-4

2,2-Methylene-bis-(3,4,6-

trichlorophenol) 

(hexachlorophene 407 7.1 6.9 7.54 <0.00289 <-5.15 Hansch, C. et al., 1995 DUL

* indicates no effects at saturation
References: 

Broderius et al.. 2005. Toxicity of mixtures to the fathead minnow. Environ. Toxicol. Chem. 24: p.3121 

Call DJ, Poirier SH, Lindberg CA, Harting SL, Markee TP, Brooke LT, Zarvan N, Northcott CE. 1989. 

Toxicity of selected uncoupling and Acetylcholinesterase-inhibiting pesticides to the Fathead minnow 

(Pimephales promelas). Proc. Natl. Res. Conf., Virginia Polytechnic Inst. and State Univ., Blacksburg, 

VA:317-336. 

DeGraeve GM, Geiger DL, Meyer JS, Bergman HL. 1980. Acute and embryo-larval toxicity of phenolic 

compounds to aquatic biota. Arch. Environ. Contam. Toxicol. 9:557-568. 

Hedtke SF, West CW, Allen KN, Norberg-King TJ, and Mount DI. 1986. Toxicity of pentachlorophenol to 

aquatic organisms under naturally varying and controlled conditions. Environ. Toxicol. Chem. 5:531-542. 

Holcomb GW, Phipps GL, and Fiandt JT. 1982. Effects of phenol, 2,4-dimethylphenol, 2,4-dichlorophenol, 

and pentachlorophenol on embryo, larval, and early-juvenile fathead minnows (Pimephales promelas). 

Arch. Environ.Contam. Toxicol. 11:73-78. 

Marking LL, Howe GE, and Bills TD. 1991. Temperature and pH effects on acute and chronic toxicity of 

four chemicals to amphipods (Gammarus pseudolimnaeus) and rainbow trout (Oncorhynchus mykiss). 

EPA/600/X-90/286. Gulf Breeze, FL: Environmental Research Laboratory, Office of Research and 

Development, United States Environmental Protection Agency. August. 

Saarikoski J and Viluksela M. 1982. Relation between physiochemical properties of phenol and their 

toxicity and accumulation in fish. Ecotoxicology and Environmental Safety 6:501-512. 

United States Environmental Protection Agency (DUL). 1992. Aquatic toxicity database. Duluth, MN: 

USEPA, ERL - Duluth. 

Spehar RL, Nelson HP, Swanson MJ, and Renos JW. 1985. Pentachlorophenol toxicity amphipods and 

fathead minnows at different test pH values. Environ. Toxicol. Chem. 4:389-397. 

United States Environmental Protection Agency (USEPA1). 1980. Ambient Water Quality Criteria for 

Phenol. EPA-440-5-80-066. Washington, DC: Criteria and Standards Division, Office of Water 

Regulations and Standards, USEPA. 

United States Environmental Protection Agency (USEPA2). 1984. Dynamic 14-day acute toxicity of 

octylphenol to rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. 

Washington, DC: OTS Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, MN 

(ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. EPA, 

Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Veith GD and Broderius SJ. 1987. Structure-toxicity relationships for industrial chemicals causing type (II) 

narcosis syndrome. IN: Kaiser KLE (ed.). QSAR in Environmental Toxicology - II. New York: D. Reidel 

Publishing Company. pp. 385-391. 
SAR Phenols 12/2007

FISH 60-d ChV 

ESTIMATED TOXICITY: 

The fish 60-d chronic values (ChV) used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = 0.0077 (log Kow) - 4.5107 

The ChV is in millimoles per liter (mM/L); N = 3; and the Coefficient of Determination (R2

) = 0.0145. To 

convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Fish (60-Day) ChV

y = 0.0x - 4.5107

R2

 = 0.0145

n = 3

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g, catechol) 
If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the water 

solubility by 10X, no effects at saturation are predicted. A test duration of more or less then 60-days may 

results in greater then or less then estimated toxicity. 

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (60-d) 

ChV (mg/L)

Log Fish (60-

d) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish (60-d) ChV)

88-85-7

2-Sec-butyl-4,6-

dinitrophenol 240 3.7 3.7 3.6 0.00791 -4.48 Hansch et al., 1995 DUL

140-66-9

4-(1,1,3,3-

Tetramethylbutyl)-phenol 206 5.2 5.3 0.0061 -4.53 8(e)-9765

140-66-9

4-(1,1,3,3-

Tetramethylbutyl)-phenol 206 5.2 5.3 0.008 -4.41 U.S. EPA, 1984

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

108-95-2 Phenol 94 1.5 1.5 1.46 <0.2 <-2.67 Hansch & Leo, 1985 Degraeve, 1980

* indicates no effects at saturation

References: 

DeGraeve GM, Geiger DL, Meyer JS, Bergman HL. 1980. Acute and embryo-larval toxicity of phenolic 

compounds to aquatic biota. Arch. Environ. Contam. Toxicol. 9:557-568. 

United States Environmental Protection Agency (USEPA). 1984. Dynamic 14-day acute toxicity of 

octylphenol to rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. 

Washington, DC: OTS Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, MN 

(ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. EPA, 

Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from data 

submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 Stat. 2003, October 

11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

 
SAR Phenols 12/2007

DAPHNID 21-d ChV 

ESTIMATED TOXICITY: 

The daphnid chronic values (ChV) used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.5674 (log Kow) - 0.8674 

The ChV is in millimoles per liter (mM/L); N = 14; and the Coefficient of Determination (R2

) = 0.7016. To 

convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Daphnia ChV

y = -0.5674x - 0.8674

R2

 = 0.7016

n = 14

-6.00

-4.00

-2.00

0.00

2.00

4.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g., catechol) 

3,5-Dimethoxyphenol has an excess toxicity of 18x that predicted by this SAR. 
If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

108-95-2 Phenol 94 1.5 1.5 1.46 4.9 -1.28 Hansch & Leo, 1985 Oris et al., 1991

500-99-2 3,5-Dimethoxyphenol 154 1.6 1.7 1.64 0.32 -2.68 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 1.8 -1.89 Hansch & Leo, 1985 Kuhn, R. et al., 1989

106-44-5 4-Methylphenol 108 2 2.1 1.94 1.4 -1.89 Hansch & Leo, 1985 Kuhn, R. et al., 1989

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 0.5 -2.41 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 0.84 -2.19 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

95-56-7 2-Bromophenol 173 2.4 2.4 2.35 1.5 -2.06 Hansch et al., 1995 Kuhn, R. et al., 1989

12167-20-3 2-Nitro-para-cresol 153 2.4 2.5 2.37 3.2 -1.68 Hansch et al., 1995 Kuhn, R. et al., 1989

59-50-7 4-Chloro-3-methylphenol 143 3 2.7 3.1 1.8 -1.90 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 0.29 -2.75 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

527-60-6 2,4,6-Trimethylphenol 136 3 3.2 2.73 0.16 -2.93 Sangster,1993 Kuhn, R. et al., 1989

CBI CBI 366 MF 4.4 0.13 -3.45 P94-____

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.02 -4.12 Hansch, C. et al., 1995 Stephenson, 1991

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 0.086 -3.38 U.S. EPA, 1984

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 <0.01 <-4.42 Hansch, C. et al., 1995 Stephenson, 1991

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 <0.037 <-3.75 8(e)-9766

* indicates no effects at saturation

References: 

Kuhn R, Pattard M, Pernak, K-D, and Winter A. 1989. Results of the harmful effects of water pollutants to 

Daphnia magna in the 21 day reproduction test. Water Res. 23:501-510. 

Oris JT, Winner RW, and Moore MV. 1991. A four-day survival and reproduction toxicity test for 

Ceriodaphnia dubia. Environ. Toxicol. Chem. 10:217-224. 

Stephenson GL, Kaushik NK, Solomon KR. 1991 Acute toxicity of pure pentachlorophenol and a technical 

formulation to three species of Daphnia. Arch. Environ. Contam. Toxicol. 20(1):73-80. 

United States Environmental Protection Agency (USEPA). 1984. Dynamic 14-day acute toxicity of 

octylphenol to rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. 

Washington, DC: OTS Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from data 

submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 Stat. 2003, October 

11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 
SAR Phenols 12/2007

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.6144 (log Kow) + 0.2819 

The ChV is in millimoles per liter (mM/L); N = 19 + 4; and the Coefficient of Determination (R2

) = 0.6711. 

To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Algal ChV

y = -0.6144x + 0.2819

R2

 = 0.6711

n = 19 + 4

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g., catechol) 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the water 

solubility by 10X, no effects at saturation are predicted. 
Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

500-99-2 3,5-Dimethoxyphenol 154 1.6 1.7 1.64 40 -0.59 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

CBI CBI 212 1.6 1.7 1.2 50 -0.63 HPLC P98-____

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 2.1 -1.82 Hansch & Leo, 1985 Kuhn & Pattard, 1990

106-44-5 p-Cresol 108 2 2.1 1.95 2.3 -1.67 Hansch & Leo, 1985 Kuhn & Pattard, 1990

95-48-7 o-Cresol 108 2 2.1 1.95 11 -0.99 Hansch & Leo, 1985 Sloof,1983

95-48-7 o-Cresol 108 2 2.1 1.95 34 -0.50 Hansch & Leo, 1985 Sloof,1983

95-48-7 o-Cresol 108 2 2.1 1.95 36 -0.48 Hansch & Leo, 1985 Sloof,1983

95-48-7 o-Cresol 108 2 2.1 1.95 65 -0.22 Hansch & Leo, 1985 Sloof,1983

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 3 -1.63 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 24 -0.73 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

CBI CBI 120 2.2 2.4 1.79 -1.83 L96-____

95-56-7 2-Bromophenol 173 2.4 2.4 2.35 28 -0.79 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

12167-20-3 Nitrocresol 153 2.4 2.5 2.37 6.3 -1.39 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

59-50-7 4-Chloro-3-methylphenol 143 3 2.7 3.1 5.2 -1.44 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 2.4 -1.83 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

527-60-6 2,4,6-Trimethylphenol 136 3 3.2 2.73 5.8 -1.37 Sangster,1993 Kuhn & Pattard, 1990

CBI CBI 207 3.8 3.7 6.4 -1.51 P91-____

CBI CBI 366 MF 4.4 0.7 -2.72 P94-____

CBI CBI 277 6.4 6.3 0.07 -3.60 P01-____

SAR Data Not Included in Regression Equation:

CBI CBI 355 4.5 3.8

4.5 @ pH 

6.3 * Unknown P92-____

CBI CBI 355 4.5 3.8 7.3; >4.3 * HPLC; shake flask P01-____

CBI CBI 426 7.2 6.4 * P94-____

CBI CBI 531 7.9 8.9 *7.2 *-1.868 P95-____

Data Not Included in SAR:

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 <0.86 <-2.38 US EPA, 1984

* indicates no effects at saturation

References: 

Kuhn R and Pattard M. 1990. Results of the harmful effects of water pollutants to green algae 

(Scenedesmus subspicatus) in the cell multiplication inhibition test. Water Res. 24:31-38 

Slooff W, Canton JH, and Hermens JLM. 1983. Comparison of the susceptibility of 22 freshwater species 

to 15 chemical compounds. I.(Sub) Acute toxicity tests. Aquatic Toxicology 4; 113-128. 

United States Environmental Protection Agency (USEPA). 1984. Dynamic 14-day acute toxicity of 

octylphenol to rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. 

Washington, DC: OTS Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.) 
SAR Phenols 12/2007

FISH (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish (sw) 96-h LC50 values used to develop this SAR were measured and the octanol water partition 

coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The SAR 

equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.9959 (log Kow) + 1.0316 

The LC50 is in millimoles per liter (mM/L); N = 5 + 2; and the Coefficient of Determination (R2

) = 0.8224. 

To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Fish (SW) 96-h LC50

y = -0.9959x + 1.0316

R2

 = 0.8224

n = 5 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) 96-h LC50 (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR:

1,2-di(OH) groups (e.g., catechol) 
If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 
Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

96-h LC50 

(mg/L)

Log Fish 

(SW) 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Fish (SW) 96-h 

LC50)

88-89-1 2,4,6-Trinitrophenol 229 1.6 1.5 1.33 128.838 -0.25 Sangster, 1994 Zaroogian et al., 1985

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 26.507 -0.72 Hansch & Leo, 1985 Zaroogian et al., 1985

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 5.359 -1.38 Hansch, C. et al., 1995 Zaroogian et al., 1985

CBI CBI 163 3.3 2.8 3.62 0.87 -2.27 Hansch, C. et al., 1995 CBI

95-95-4 2,4,5-Trichlorophenol 197 3.6 3.5 3.72 1.681 -2.07 Hansch, C. et al., 1995 Zaroogian et al., 1985

SAR Data Not Included in Regression Equation:

104-40-5 Nonylphenol 220 6.2 6 5.76 *70 *-0.5 Itokawa et al., 1989 Lussier, SM et al., 2000

104-40-5 Nonylphenol 220 6.2 6 5.76 *142 *-0.19 Itokawa et al., 1989 Lussier, SM et al., 2000

Data Not Included in SAR:

* indicates no effects at saturation

References: 

Lussier SM, Champlin D, LiVolsi J, Poucher S, and Pruell RJ. Acute toxicity of para-nonylphenol to 

saltwater animals. Environmental toxicology and chemistry, Vol. 19, No. 3, pp. 617-621. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Zarogian G, Heltshe JF, and Johnson M. 1985. Estimation of toxicity to marine species with structure 

activity models developed to estimate toxicity to freshwater fish. Aquatic Toxicology, 6:251-270. 
SAR Phenols 12/2007

EARTHWORM 14-d LC50 (Mortality) 

ESTIMATED TOXICITY: 

The earthworm 14-d-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.4089 (log Kow) + 0.7858 

The LC50 is in millimoles per liter (mM/L); N = 3; and the Coefficient of Determination (R2

) = 0.4052. To 

convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Earthworm 14-d LC50

y = -0.4089x + 0.7858

R2

 = 0.4052

n = 3

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Earthworm 14-d LC50 

(mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Data: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Earthworm 

14-d LC50 

(mg/L)

Log 

Earthworm 14-

d LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Earthworm 14-d 

LC50)

108-95-2 Phenol 94 1.5 1.5 1.46 401 0.63 Hansch & Leo, 1985 Neuhauser et al., 1985

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 38 -0.56 Hansch & Leo, 1985 Neuhauser et al., 1985

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 58 -0.53 Hansch, C. et al., 1995 Neuhauser et al., 1985

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

References: 

Neuhauser, E.F., Loehr, R.C., Malecki, M.R., Milligan, D.L. and Durkin, P.R. 1985. The toxicity of selected 

organic chemicals to the earthworm Eisenia fetida. Journal of Environmental Quality 14: 383-388. 
SAR Phenols 12/2007

LEMNA GIBBA 7-d EC50 

ESTIMATED TOXICITY: 

The lemna gibba 7-d LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.8681 (log Kow) + 0.8303 

The LC50 is in millimoles per liter (mM/L); N = 5; and the Coefficient of Determination (R2

) = 0.8562. To 

convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, L.gibba 7-d EC50

y = -0.8681x + 0.8303

R2

 = 0.8562

n = 5

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Data: 
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

L.gibba 7-d 

EC50 

(mg/L)

Log L.gibba 7-

d EC50 

(mmol/L) Reference (Meas. Kow) Reference (L.gibba 7-d EC50)

108-95-2 Phenol 94 1.5 1.5 1.46 50.82 -0.27 Hansch & Leo, 1985 Sharma et al., 1997

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 23.5 -0.74 Hansch, C. et al., 1995 Sharma et al., 1997

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 1.4995 -2.04 Hansch, C. et al., 1995 Sharma et al., 1997

95-95-4 2,4,5-Trichlorophenol 197 3.6 3.5 3.72 0.4146 -2.68 Hansch, C. et al., 1995 Sharma et al., 1997

58-90-2 2,4,5,6-Tetrachlorophenol 232 3.8 4.1 4.45 0.2783 -2.92 Hansch, C. et al., 1995 Sharma et al., 1997

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.5326 -2.70 Hansch, C. et al., 1995 Sharma et al., 1997

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

 

References: 

Sharma HA, Barber JT, Ensley HE, and Polito MA. 1997. A comparison of the toxicity and metabolism of 

phenol and chlorinated phenols by Lemna gibba, with special reference to 2,4,5-Trichlorophenol. 

Environmental Toxicology and Chemistry, Vol. 16, No. 2, pp. 346-350. 
SAR Substituted Urea 8/2008 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = - 0.7282 (log Kow) + 0.9139 

The LC50 is in millimoles per liter (mM/L); N = 3 + 1; and the Coefficient of Determination (R2

) = 

0.9774. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Substituted Urea, Fish 96-h LC50

y = -0.7282x + 0.9139

R2

 = 0.9774

n = 3 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for substituted urea. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

314-40-9 Bromacil 261 3 1.7 2.11 186 -0.15 Hansch & Leo, 1985 DUL

18691-97-9 Methabenzthiazuron 221 2.7 2.64 15.9 -1.14 Tomlin C., 1997 Tomlin C., 1997

330-54-1 Diuron 233 2.7 2.7 2.68 14.2 -1.22 Hansch et al., 1995 DUL

Kow Limit 5 5 -2.65 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990 Acute toxicities of 

organic chemicals to Fathead minnows (Pimephales promelas). Superior, WI: Center for Lake 

Superior Environmental Studies, University of Wisconsin-Superior. Volume 1-5. [note: the five 

volumes have different author sequence & publication years; DUL] 

Tomlin, C.D.S. (Editor). 1997. The pesticide manual. 11th edition. The British Crop Protection 

Council. Farnham, UK. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. [DUL] 
SAR Substituted Urea 8/2008 

DAPHNIA 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.8136 (log Kow) + 1.3381 

The LC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination (R2

) = 

N/A. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Substituted Urea, Daphnia 48-h LC50

y = -0.8136x + 1.3381

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for substituted urea. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

18691-97-9 Methabenzthiazuron 221 2.7 2.64 30.6 -0.86 Tomlin C., 1997 Tomlin C., 1997

Kow Limit 5 5 -2.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Tomlin, C.D.S. (Editor). 1997. The pesticide manual. 11th edition. The British Crop Protection 

Council. Farnham, UK. 
SAR Substituted Urea 8/2008 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.0516 (log Kow) - 3.0998 

The EC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination (R2

) = 

N/A. To convert the EC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Substituted Urea, Algal 96-h EC50

y = -0.0516x - 3.0998

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for substituted urea. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the 

water solubility by 10X, no effects saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

CBI CBI 215 2.3 2.3 2.3 0.13 -3.22 8(e)-____

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

 
SAR Substituted Urea 8/2008 

FISH ChV 

ESTIMATED TOXICITY: 

The fish chronic values (ChV) used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.6843 (log Kow) - 0.9847 

The ChV is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of Determination (R2

) = 

0.8133. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Substituted Urea, Fish ChV

y = -0.6843x - 0.9847

R2

 = 0.8133

n = 2 + 1

-6.50

-4.50

-2.50

-0.50

1.50

3.50

5.50

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for substituted urea 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

314-40-9 Bromacil 261 3 1.7 2.11 18.7 -1.14 Hansch & Leo, 1985 DUL

330-54-1 Diuron 233 2.7 2.7 2.68 0.022 -4.02 Hansch et al., 1995 DUL

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation 

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. [DUL] 
SAR Substituted Urea 8/2008 

Daphnia ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the substituted urea daphnid chronic value (ChV) SAR. 

Predictions for this endpoint were estimated using the acute-to-chronic ratio, and were based on 

the acute daphnid SAR for substituted urea. The SAR equation used to estimate toxicity is: 

Log Daphnia ChV (mmol/L) = -0.7229 (log Kow) + 0.0931 

The ChV is in millimoles per liter (mM/L); N = 0 + 2; and the Coefficient of Determination (R2

) = 

N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Substituted Urea, Daphnia ChV LC50

y = -0.7229x + 0.0931

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for substituted urea. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

18691-97-9 Methabenzthiazuron 221 2.7 2.64 3.06 -1.86 Tomlin C., 1997 ACR10; Tomlin C., 1997

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Substituted Urea 8/2008 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the substituted urea green algae chronic value (ChV) SAR. 

Predictions for this endpoint were estimated using the acute-to-chronic ratio, and were based on 

the acute green algae SAR for substituted urea. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.0981 (log Kow) – 3.5948 

The ChV is in millimoles per liter (mM/L); N = 0 + 2; and the Coefficient of Determination (R2

) = 

N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Substituted Urea, Algal ChV

y = -0.0981x - 3.5948

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for substituted urea. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

CBI CBI 215 2.3 2.3 2.3 0.0325 -3.82 ACR10; 8(e)-____

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: