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Production Volume (HPV) Challenge High Production Volume Information System (HPVIS) Submission 

Report

Submission Report

Submission Information

Submission ID : 

25337954 

Submission Name : EHPV Program Submission for TCK CAS # 

145556-04-3 

AR Number : 

Chemical Information 

CAS Number : 145556-

04-3 

Ninth Collective Index Name : 3-Pentanone, 1,2,4-trichloro2-methylSupporting Chemicals : (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylSubmitter Information

Submitter's Name : EXPONENT, INC. 

Address : 1800 Diagonal Road, Suite 500 

City : Alexandria 

State : VA 

ZIP/Postal Code: 22314 

Country: US 

Type of Submitter : Company 

Technical Point of Contact Information

Technical Point of Contact : Jane P. Staveley 

Title : Senior Managing Scientist 

Phone Number : 919-228-6480 

Fax Number : 

E-Mail Address : jstaveley@exponent.com 

Additional Technical Point of Contact Information

Technical Point of Contact : 

Title : 

Phone Number : 

Fax Number : 

E-Mail Address : 

Sponsor Information

Sponsor's Name : BASF Corp 

Address : 1609 Biddle Ave 

City : Wyandotte 

State : MI 

ZIP/Postal Code : 48192 

Country : US 

High Production Volume Information System (HPVIS) 

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Phone Number : 734-324-6212 

Fax Number : 

E-Mail Address : ralph.parod@basf.com 

Type of Sponsor : Company 

Technical Point of Contact Information

Technical Point of Contact : Ralph Parod 

Title : Senior Toxicologist 

Phone Number : 

Fax Number : 

E-Mail Address : 

High Production Volume Information System (HPVIS) | High Production Volume (HPV) ...Page 2 of 105

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 Melting Point 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Melting Point

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

3-Pentanone, 1,2,4-trichloro-2-methyl-, CAS# 145556-

04-3 

Sponsored Chemical 

Result Type: 

Test Substance Result 

Type: 

Estimated 

Results - Melting Point

Melting Indicator: 

Melting Point 

Value/Range 

(Temperature): 

circa 13 °C 

Results Remarks: MPBPVP (v1.43) Program Results: 

=============================== 

Experimental Database Structure Match: no data 

SMILES : O=C(C(CL)(CCL)C)C(CL)C 

CHEM : 

MOL FOR: C6 H9 CL3 O1 

MOL WT : 203.50 

------------------------ SUMMARY MPBVP v1.43 --------

------------ 

Boiling Point: 220.20 deg C (Adapted Stein and Brown 

Method) 

Melting Point: 11.33 deg C (Adapted Joback Method) 

Melting Point: 14.92 deg C (Gold and Ogle Method)

Mean Melt Pt : 13.12 deg C (Joback; Gold,Ogle 

Methods) 

Selected MP: 13.12 deg C (Mean Value) 

Study/Method - Melting Point

Key Study Sponsor 

Indicator: 

Year Study Performed: 2011 

Method/Guideline 

Followed: 

Method/Guideline and 

Test Condition 

Remarks: 

The melting temperature was estimated by MPBPWIN 

v1.43 in EPIWIN v4.00. Measured values for melting 

point and water solubility were entered. For all 

other input parameters, the default values in EPIWIN 

were used. 

GLP: Not Applicable 

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Study Reference: EPI Suite v4.00, U.S. Environmental Protection 

Agency, 2000-2008. 

Reliability/Data Quality - Melting Point

Reliability: 2 - Valid With Restrictions 

Reliability Remarks: Scientifically acceptable method of calculation 

High Production Volume Information System (HPVIS) | High Production Volume (HPV) ...Page 4 of 105

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 Melting Point 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Melting Point

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

Sponsored Chemical 

Result Type: 

Test Substance Result 

Type: 

Results - Melting Point

Melting Indicator: 

Melting Point 

Value/Range 

(Temperature): 

= 50 °C 

Results Remarks: 

Study/Method - Melting Point

Key Study Sponsor 

Indicator: 

Year Study Performed: 

Method/Guideline 

Followed: 

Method/Guideline and 

Test Condition 

Remarks: 

GLP: 

Study Reference: TCI America Product Details, online catalog, 2008. 

Reliability/Data Quality - Melting Point

Reliability: 4 - Not Assignable 

Reliability Remarks: 

High Production Volume Information System (HPVIS) | High Production Volume (HPV) ...Page 5 of 105

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 Melting Point 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Melting Point

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

1,1-dichloro-3,3-dimethylbutan-2-one 

Sponsored Chemical 

Result Type: 

See Test Plan and Category Analysis 

Test Substance Result 

Type: 

Estimated 

Results - Melting Point

Melting Indicator: 

Melting Point 

Value/Range 

(Temperature): 

circa -14.3 °C 

Results Remarks: MPBPVP (v1.43) Program Results: 

=============================== 

Experimental Database Structure Match: no data 

SMILES : O=C(C(C)(C)C)(C(CL)CL) 

CHEM : 

MOL FOR: C6 H10 CL2 O1 

MOL WT : 169.05 

------------------------ SUMMARY MPBVP v1.43 --------

------------ 

Boiling Point: 177.66 deg C (Adapted Stein and Brown 

Method) 

Melting Point: -18.59 deg C (Adapted Joback Method) 

Melting Point: -9.93 deg C (Gold and Ogle Method)

Mean Melt Pt : -14.26 deg C (Joback; Gold,Ogle 

Methods) 

Selected MP: -14.26 deg C (Mean Value) 

Study/Method - Melting Point

Key Study Sponsor 

Indicator: 

Year Study Performed: 2011 

Method/Guideline 

Followed: 

Method/Guideline and 

Test Condition 

Remarks: 

The melting temperature was estimated by MPBPWIN 

v1.43, found in EPIWIN v4.00. All input parameters 

were the default values found in EPIWIN. 

GLP: Not Applicable 

Study Reference: EPISuite v4.00, US Environmental Protection Agency,

2000-2008 

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Reliability/Data Quality - Melting Point

Reliability: 2 - Valid With Restrictions 

Reliability Remarks: Scientifically acceptable method of calculation 

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 Boiling Point 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Boiling Point

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

1,2,4-Trichloro-2-Methyl-3-Pentanone (TCK), CAS No.

145556-04-3. Batch #B1112B01TCK, 90.49% 

Sponsored Chemical 

Result Type: 

Measured 

Test Substance Result 

Type: 

Measured 

Results - Boiling Point

Boiling Indicator: Boils 

Boiling Point 

Value/Range 

(Temperature): 

190 - 195 °C 

Results Remarks: The boiling point was found to be 190~195 deg C. 

Study/Method - Boiling Point

Key Study Sponsor 

Indicator: 

Key 

Year Study Performed: 2009 

Method/Guideline 

Followed: 

OECD 103 

Method/Guideline and 

Test Condition 

Remarks: 

The boiling point for 1,2,4-trichloro-2-methyl-3-

pentanone (TCK)was determined using OECD Guideline 

for the Testing of Chemicals #103 using the 

Distillation Method and US EPA Guideline OPPTS 

830.7220. Two distillations were conducted. 

The test was conducted by weighing about 60 g 

(accurate to 0.01 g) of TCK into a 100 mL round 

bottom flask equipped with a magnetic stirring 

bar. A distillation head, a thermometer, a 

condenser, and a 100 mL receiving flask were 

connected to the distillation flask to form a 

standard distillation setup. Tap water ran through

the condenser as a cooling medium, and heat was 

applied through the heating mantle with a variac to

bring the liquid to boil over the distillation head

at a controlled rate. Distillate was collected until 

all the liquid in the distillation flask was 

vaporized, at which point the overhead temperature 

would start to drop and continue to drop. The 

distillation was stopped by removing the heating 

mantle. The receiving flask and the distillation 

flask were weighed when they were empty and after the 

distillation to calculate how much was 

distilled. The boiling point/boiling range was 

recorded as the duration of vapor recondensation. The starting material and distilled 

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product are characterized by GC to confirm that they 

are the same. 

GLP: No 

Study Reference: Ji, J. 2009. Determination of boiling point/boiling 

range of 1,2,4-trichloro-2-methyl-3-pentanone (TCK), 

CAS# 145556-04-3, by OECD Guideline for the Testing

of Chemicals #103. BASF DocID 2008/7019374. BASF 

Beaumont Plant, 14385 W. Port Arthur Rd., Beaumont,

TX 77705. 

Reliability/Data Quality - Boiling Point

Reliability: 1 - Valid Without Restrictions 

Reliability Remarks: Study was performed according to an accepted 

guideline. 

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 Boiling Point 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Boiling Point

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

1,1-dichloro-3,3-dimethylbutan-2-one 

Sponsored Chemical 

Result Type: 

See Test Plan and Category Analysis 

Test Substance Result 

Type: 

Estimated 

Results - Boiling Point

Boiling Indicator: 

Boiling Point 

Value/Range 

(Temperature): 

circa 177.7 °C 

Results Remarks: MPBPVP (v1.43) Program Results: 

=============================== 

Experimental Database Structure Match: no data 

SMILES : O=C(C(C)(C)C)(C(CL)CL) 

CHEM : 

MOL FOR: C6 H10 CL2 O1 

MOL WT : 169.05 

------------------------ SUMMARY MPBVP v1.43 --------

------------ 

Boiling Point: 177.66 deg C (Adapted Stein and Brown 

Method) 

Melting Point: -18.59 deg C (Adapted Joback Method) 

Melting Point: -9.93 deg C (Gold and Ogle Method)

Mean Melt Pt : -14.26 deg C (Joback; Gold,Ogle 

Methods) 

Selected MP: -14.26 deg C (Mean Value) 

Study/Method - Boiling Point

Key Study Sponsor 

Indicator: 

Year Study Performed: 2011 

Method/Guideline 

Followed: 

Method/Guideline and 

Test Condition 

Remarks: 

The boiling temperature was estimated by MPBPWIN 

v1.43, found in EPIWIN v4.00. All input parameters 

were the default values found in EPIWIN. 

GLP: Not Applicable 

Study Reference: EPISuite v4.00, US Environmental Protection Agency,

2000-2008 

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Reliability/Data Quality - Boiling Point

Reliability: 2 - Valid With Restrictions 

Reliability Remarks: Scientifically acceptable method of calculation 

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 Boiling Point 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Boiling Point

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

Sponsored Chemical 

Result Type: 

Test Substance Result 

Type: 

Results - Boiling Point

Boiling Indicator: 

Boiling Point 

Value/Range 

(Temperature): 

= 178 °C 

Results Remarks: 

Study/Method - Boiling Point

Key Study Sponsor 

Indicator: 

Year Study Performed: 

Method/Guideline 

Followed: 

Method/Guideline and 

Test Condition 

Remarks: 

GLP: 

Study Reference: TCI America Product Details, online catalog, 2008. 

Reliability/Data Quality - Boiling Point

Reliability: 4 - Not Assignable 

Reliability Remarks: 

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 Vapor Pressure 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Vapor Pressure

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

1,1-dichloro-3,3-dimethylbutan-2-one 

Sponsored Chemical 

Result Type: 

See Test Plan and Category Analysis 

Test Substance Result 

Type: 

Estimated 

Results - Vapor Pressure

Vapor Pressure 

Value/Range 

(Pressure): 

circa 1.44 hPa @ Temperature: 25 °C 

Results Remarks: MPBPVP (v1.43) Program Results: 

=============================== 

Experimental Database Structure Match: no data 

SMILES : O=C(C(C)(C)C)(C(CL)CL) 

CHEM : 

MOL FOR: C6 H10 CL2 O1 

MOL WT : 169.05 

------------------------ SUMMARY MPBVP v1.43 --------

------------ 

Boiling Point: 177.66 deg C (Adapted Stein and Brown 

Method) 

Melting Point: -18.59 deg C (Adapted Joback Method) 

Melting Point: -9.93 deg C (Gold and Ogle Method)

Mean Melt Pt : -14.26 deg C (Joback; Gold,Ogle 

Methods) 

Selected MP: -14.26 deg C (Mean Value) 

Vapor Pressure Estimations (25 deg C): 

(Using BP: 177.66 deg C (estimated)) 

(MP not used for liquids) 

VP: 1.18 mm Hg (Antoine Method) 

: 157 Pa (Antoine Method) 

VP: 0.983 mm Hg (Modified Grain Method) 

: 131 Pa (Modified Grain Method) 

VP: 1.52 mm Hg (Mackay Method) 

: 203 Pa (Mackay Method) 

Selected VP: 1.08 mm Hg (Mean of Antoine & Grain 

methods) 

: 144 Pa (Mean of Antoine & Grain methods) 

Study/Method - Vapor Pressure

Key Study Sponsor 

Indicator: 

Year Study Performed: 2011 

Method/Guideline 

Followed: 

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Method/Guideline and 

Test Condition 

Remarks: 

The vapor pressure was estimated by MPBPWIN v1.43, 

found in EPIWIN v4.00. All input parameters were the 

default values found in EPIWIN. 

GLP: Not Applicable 

Study Reference: EPISuite v4.00, US Environmental Protection Agency,

2000-2008 

Reliability/Data Quality - Vapor Pressure

Reliability: 2 - Valid With Restrictions 

Reliability Remarks: Scientifically acceptable method of calculation 

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 Vapor Pressure 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Vapor Pressure

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

3-Pentanone, 1,2,4-trichloro-2-methyl-, CAS# 145556-

04-3. 

Sponsored Chemical 

Result Type: 

Test Substance Result 

Type: 

Estimated 

Results - Vapor Pressure

Vapor Pressure 

Value/Range 

(Pressure): 

circa 0.681 hPa 

Results Remarks: MPBPVP (v1.43) Program Results: 

=============================== 

Experimental Database Structure Match: no data 

SMILES : O=C(C(CL)(CCL)C)C(CL)C 

CHEM : 

MOL FOR: C6 H9 CL3 O1 

MOL WT : 203.50 

------------------------ SUMMARY MPBVP v1.43 --------

------------ 

Boiling Point: 220.20 deg C (Adapted Stein and Brown 

Method) 

Melting Point: 11.33 deg C (Adapted Joback Method) 

Melting Point: 14.92 deg C (Gold and Ogle Method)

Mean Melt Pt : 13.12 deg C (Joback; Gold,Ogle 

Methods) 

Selected MP: 13.12 deg C (Mean Value) 

Vapor Pressure Estimations (25 deg C): 

(Using BP: 193.00 deg C (user entered)) 

(MP not used for liquids) 

VP: 0.556 mm Hg (Antoine Method) 

: 74.1 Pa (Antoine Method) 

VP: 0.466 mm Hg (Modified Grain Method) 

: 62.1 Pa (Modified Grain Method) 

VP: 0.745 mm Hg (Mackay Method) 

: 99.3 Pa (Mackay Method) 

Selected VP: 0.511 mm Hg (Mean of Antoine & Grain 

methods) 

: 68.1 Pa (Mean of Antoine & Grain methods) 

Study/Method - Vapor Pressure

Key Study Sponsor 

Indicator: 

Year Study Performed: 2011 

Method/Guideline 

Followed: 

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Method/Guideline and 

Test Condition 

Remarks: 

The vapor pressure was estimated using MPBPWIN v1.43 

in EPIWIN v4.00. Measured data for boiling point and 

water solubility were entered. For all other input 

parameters, the default values found in EPIWIN were

used. 

GLP: Not Applicable 

Study Reference: EPI Suite v4.00, U.S. Environmental Protection 

Agency, 2000-2008. 

Reliability/Data Quality - Vapor Pressure

Reliability: 2 - Valid With Restrictions 

Reliability Remarks: Scientifically acceptable method of calculation. 

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 Partition Coefficient 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Partition Coefficient

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

1,1-dichloro-3,3-dimethylbutan-2-one 

Sponsored Chemical 

Result Type: 

See Test Plan and Category Analysis 

Test Substance Result 

Type: 

Estimated 

Results - Partition Coefficient

Partition Coefficient 

Value/Range 

(Log Kow): 

= 1.56 

Results Remarks: KOWWIN Program (v1.67) Results: 

=============================== 

Log Kow(version 1.67 estimate): 1.56 

SMILES : O=C(C(C)(C)C)(C(CL)CL) 

CHEM : 

MOL FOR: C6 H10 CL2 O1 

MOL WT : 169.05 

-------+-----+---------------------------------------

-----+---------+-------- 

TYPE | NUM | LOGKOW FRAGMENT 

DESCRIPTION | COEFF | VALUE 

-------+-----+---------------------------------------

-----+---------+-------- 

Frag | 3 | -CH3 [aliphatic 

carbon] | 0.5473 | 1.6419 

Frag | 1 | -CH [aliphatic 

carbon] | 0.3614 | 0.3614 

Frag | 2 | -CL [chlorine, aliphatic 

attach] | 0.3102 | 0.6204 

Frag | 1 | -C(=O)- [carbonyl, aliphatic 

attach] |-1.5586 | -1.5586 

Frag | 1 | -tert Carbon [3 or more carbon 

attach] | 0.2676 | 0.2676 

Const | | Equation 

Constant | | 0.2290 

-------+-----+---------------------------------------

-----+---------+-------- 

Log Kow = 1.5617 

Study/Method - Partition Coefficient

Key Study Sponsor 

Indicator: 

Year Study Performed: 2011 

Method/Guideline 

Followed: 

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Method/Guideline and 

Test Condition 

Remarks: 

The partition coefficient was estimated by KOWWIN 

v1.67, found in EPIWIN v4.00. All input parameters 

were the default values found in EPIWIN. 

GLP: Not Applicable 

Study Reference: EPISuite v4.00, US Environmental Protection Agency,

2000-2008 

Reliability/Data Quality - Partition Coefficient

Reliability: 2 - Valid With Restrictions 

Reliability Remarks: Scientifically acceptable method of calculation 

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 Partition Coefficient 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Partition Coefficient

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

3-Pentanone, 1,2,4-trichloro-2-methyl-, CAS# 145556-

04-3. 

Sponsored Chemical 

Result Type: 

Test Substance Result 

Type: 

Estimated 

Results - Partition Coefficient

Partition Coefficient 

Value/Range 

(Log Kow): 

circa 1.816 @ Temperature: 25 °C 

Results Remarks: KOWWIN Program (v1.67) Results: 

=============================== 

Log Kow(version 1.67 estimate): 1.82 

SMILES : O=C(C(CL)(CCL)C)C(CL)C 

CHEM : 

MOL FOR: C6 H9 CL3 O1 

MOL WT : 203.50 

-------+-----+---------------------------------------

-----+---------+-------- 

TYPE | NUM | LOGKOW FRAGMENT 

DESCRIPTION | COEFF | VALUE 

-------+-----+---------------------------------------

-----+---------+-------- 

Frag | 2 | -CH3 [aliphatic 

carbon] | 0.5473 | 1.0946 

Frag | 1 | -CH2- [aliphatic 

carbon] | 0.4911 | 0.4911 

Frag | 1 | -CH [aliphatic 

carbon] | 0.3614 | 0.3614 

Frag | 3 | -CL [chlorine, aliphatic 

attach] | 0.3102 | 0.9306 

Frag | 1 | -C(=O)- [carbonyl, aliphatic 

attach] |-1.5586 | -1.5586 

Frag | 1 | -tert Carbon [3 or more carbon 

attach] | 0.2676 | 0.2676 

Const | | Equation 

Constant | | 0.2290 

-------+-----+---------------------------------------

-----+---------+-------- 

Log Kow = 1.8157 

Study/Method - Partition Coefficient

Key Study Sponsor 

Indicator: 

Year Study Performed: 2011 

Method/Guideline 

Followed: 

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Method/Guideline and 

Test Condition 

Remarks: 

The partition coefficient was estimation using KOWWIN 

v1.67 in EPIWIN v4.00. Measured data for boiling 

point and water solubility were entered. For all 

other input parameters, the default values found in

EPIWIN were used. 

GLP: Not Applicable 

Study Reference: EPI Suite v4.00, U.S. Environmental Protection 

Agency, 2000-2008. 

Reliability/Data Quality - Partition Coefficient

Reliability: 2 - Valid With Restrictions 

Reliability Remarks: Scientifically acceptable method of calculation. 

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 Water Solubility 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Water Solubility

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

1,1-dichloro-3,3-dimethylbutan-2-one 

Sponsored Chemical 

Result Type: 

See Test Plan and Category Analysis 

Test Substance Result 

Type: 

Estimated 

Results - Water Solubility

Water Solubility 

Indicator: 

Water Solubility 

Value/Range 

(Solubility): 

circa 2882 mg/L 

pH Value: 

pKa - Protein Kinase: 

pH Value at 

Saturation: 

Results Remarks: Water Sol from Kow (WSKOW v1.41) Results: 

======================================== 

Water Sol: 2882 mg/L 

SMILES : O=C(C(C)(C)C)(C(CL)CL) 

CHEM : 

MOL FOR: C6 H10 CL2 O1 

MOL WT : 169.05 

---------------------------------- WSKOW v1.41 

Results ------------------------ 

Log Kow (estimated) : 1.56 

Log Kow (experimental): not available from database 

Log Kow used by Water solubility estimates: 1.56 

Equation Used to Make Water Sol estimate: 

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + 

Correction 

(used when Melting Point NOT available) 

Correction(s): Value 

-------------------- ----- 

No Applicable Correction Factors 

Log Water Solubility (in moles/L) : -1.768 

Water Solubility at 25 deg C (mg/L): 2882 

Study/Method - Water Solubility

Key Study Sponsor 

Indicator: 

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Year Study Performed: 2011 

Method/Guideline 

Followed: 

Method/Guideline and 

Test Condition 

Remarks: 

The water solubility was estimated by WSKOW v1.41, 

found in EPIWIN v4.00. All input parameters were the 

default values found in EPIWIN. 

GLP: Not Applicable 

Study Reference: EPISuite v4.00, US Environmental Protection Agency,

2000-2008. 

Reliability/Data Quality - Water Solubility

Reliability: 2 - Valid With Restrictions 

Reliability Remarks: Scientifically acceptable method of calculation. 

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 Water Solubility 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Water Solubility

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

1,2,4-Trichloro-2-Methyl-3-Pentanone (TCK), Lot# 

8316B01TCK, purity 97.22% 

Sponsored Chemical 

Result Type: 

Measured 

Test Substance Result 

Type: 

Measured 

Results - Water Solubility

Water Solubility 

Indicator: 

Water Solubility 

Value/Range 

(Solubility): 

= 136.81 mg/L @ Temperature: 22 °C 

pH Value: Value/Lower Range: = 4.32 

pKa - Protein Kinase: 

pH Value at 

Saturation: 

Results Remarks: The water solubility determined in the preliminary 

test was 130.92 mg/L or 0.0131% at 22oC. 

The water solubility determined in the Flask Method

was based upon an average of three measurements: 

24 hr: 129.58 mg/L 

36 hr: 139.84 mg/L 

48 hr: 141.00 mg/L 

density of H20 at 22oC = 0.9978 g/mL 

Average Conc. (mg/L) = 136.81 

Average Conc. (%) = 0.0137 

The 24 hr sample prep pH = 4.32 

Study/Method - Water Solubility

Key Study Sponsor 

Indicator: 

Key 

Year Study Performed: 2009 

Method/Guideline 

Followed: 

OECD 105 

Method/Guideline and 

Test Condition 

Remarks: 

The water solubility for 1,2,4-trichloro-2-methyl-3-

pentanone (TCK) was determined using the OECD 

Guideline for the Testing of Chemicals #105 Flask 

Method. A series of three measurements of TCK were 

taken. 

The test was conducted by accurately weighing 200 mg 

of TCK into each of three 100 mL volumetric flasks 

that were diluted to volume with deionized 

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water. Each flask was placed on a magnetic 

stir. After 24 hours stirring, one flask was 

filtered for separating the undissolved TCK, the 

filtrate was extracted into dichloromethane, 

concentrated to 1 mL, diluted, and assayed using GCFID analytical method ATM-3002.02. The other two 

flasks were treated similarly and tested at intervals 

of 36 and 48 hours. All measurements were made at 

ambient temperature. The water solubility was 

calculated with average response factor of TCK of 

known concentrations using an external standard 

calculation. If the concentrations measured in at 

least the last two flasks do not differ by more than 

15%, the test is satisfactory. 

GLP: No 

Study Reference: Rachamalla, LR. 2009. Determination of water 

solubility of 1,2,4-trichloro-2-methyl-3-pentanone 

(TCK) by OECD guideline for the testing of chemicals 

#105 flask method. BASF DocID 2008/7019370. BASF 

Beaumont Plant, 14385 West Port Arthur Road, 

Beaumont, TX 77705. 

Reliability/Data Quality - Water Solubility

Reliability: 1 - Valid Without Restrictions 

Reliability Remarks: Study was performed according to an accepted test 

guideline. 

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 Solubility in Different Media 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Solubility In Different Media

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

3-Pentanone, 1,2,4-trichloro-2-methyl-, CAS# 145556-

04-3. 

Sponsored Chemical 

Result Type: 

Test Substance Result 

Type: 

Results - Solubility In Different Media

Media Name: methanol, toluene 

Solbility in Different 

Media Value/Range: 

Results Remarks: Soluble in methanol and toluene 

Study/Method - Solubility In Different Media

Key Study Sponsor 

Indicator: 

Year Study Performed: 

Method/Guideline 

Followed: 

Method/Guideline and 

Test Condition 

Remarks: 

GLP: 

Study Reference: Material Safety Data Sheet. Sandoz Agro, Inc. 1300 

East Touhy Ave. Des Plaines, IL 60018. Trichloro 

Ketone (TCK). Date Issued: November 1992. 

Reliability/Data Quality - Solubility In Different Media

Reliability: 4 - Not Assignable 

Reliability Remarks: 

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 Photodegradation 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Photodegradation

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

3-Pentanone, 1,2,4-trichloro-2-methyl-, CAS# 145556-

04-3. 

Sponsored Chemical 

Result Type: 

Test Substance Result 

Type: 

Estimated 

Results - Photodegradation

Photodegradation 

Result Description: 

Indirect Photolysis 

Photodegradation 

Value/Range: 

Half Life: = 6.777 Days 

Rate Constant: = .0000000000015783 cm3/(molecule*sec) 

Photo Medium: Air 

Temperature: 

Sensitizer: Hydroxy Radicals 

Sensitizer 

Concentration and 

Units: 

1500000 molecules/cm3 

Light Source: 

Light Source 

Spectrum: 

UV/VIS Absorption 

Spectrum: 

Quantum Yield: 

Breakdown Products 

Description: 

Results Remarks: AOP Program (v1.92) Results: 

=========================== 

SMILES : O=C(C(CL)(CCL)C)C(CL)C 

CHEM : 

MOL FOR: C6 H9 CL3 O1 

MOL WT : 203.50 

------------------- SUMMARY (AOP v1.92): HYDROXYL 

RADICALS (25 deg C) -------- 

**Hydrogen Abstraction = 1.5783 E-12 

cm3/molecule-sec 

Reaction with N, S and -OH = 0.0000 E-12 

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cm3/molecule-sec 

Addition to Triple Bonds = 0.0000 E-12 

cm3/molecule-sec 

Addition to Olefinic Bonds = 0.0000 E-12 

cm3/molecule-sec 

Addition to Aromatic Rings = 0.0000 E-12 

cm3/molecule-sec 

Addition to Fused Rings = 0.0000 E-12 

cm3/molecule-sec 

OVERALL OH Rate Constant = 1.5783 E-12 cm3/molecule

-sec 

HALF-LIFE = 6.777 Days (12-hr day; 1.5E6 OH/cm3) 

HALF-LIFE = 81.321 Hrs 

........................ ** Designates Estimation(s)

Using ASSUMED Value(s) 

------------------- SUMMARY (AOP v1.91): OZONE 

REACTION (25 deg C) ----------- 

****** NO OZONE REACTION ESTIMATION ****** 

(ONLY Olefins and Acetylenes are Estimated) 

Experimental Database: NO Structure Matches 

Fraction sorbed to airborne particulates (phi): 

2.8E-006 (Junge-Pankow, Mackay avg) 

6.25E-006 (Koa method) 

Note: the sorbed fraction may be resistant to 

atmospheric oxidation 

Study/Method - Photodegradation

Key Study Sponsor 

Indicator: 

Year Study Performed: 2011 

Method/Guideline 

Followed: 

Deviations from 

Method/Guideline: 

Method/Guideline 

Description: 

Photodegradation was estimated using AOP v1.92 in 

EPIWIN v4.00. Measured data for boiling point and 

water solubility were entered. For all other input 

parameters, the default values found in EPIWIN were

used. 

Method/Guideline and 

Test Condition 

Remarks: 

GLP: Not Applicable 

Study Reference: EPI Suite v4.00, U.S. Environmental Protection 

Agency, 2000-2008. 

Reliability/Data Quality - Photodegradation

Reliability: 2 - Valid With Restrictions 

Reliability Remarks: Scientifically acceptable method of calculation. 

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 Photodegradation 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Photodegradation

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

1,1-dichloro-3,3-dimethylbutan-2-one 

Sponsored Chemical 

Result Type: 

See Test Plan and Category Analysis 

Test Substance Result 

Type: 

Estimated 

Results - Photodegradation

Photodegradation 

Result Description: 

Indirect Photolysis 

Photodegradation 

Value/Range: 

Half Life: = 5.938 Days 

Rate Constant: = .0000000000018013 cm3/(molecule*sec) 

Photo Medium: Air 

Temperature: 

Sensitizer: Hydroxy Radicals 

Sensitizer 

Concentration and 

Units: 

1500000 molecules/cm3 

Light Source: 

Light Source 

Spectrum: 

UV/VIS Absorption 

Spectrum: 

Quantum Yield: 

Breakdown Products 

Description: 

Results Remarks: AOP Program (v1.92) Results: 

=========================== 

SMILES : O=C(C(C)(C)C)(C(CL)CL) 

CHEM : 

MOL FOR: C6 H10 CL2 O1 

MOL WT : 169.05 

------------------- SUMMARY (AOP v1.92): HYDROXYL 

RADICALS (25 deg C) -------- 

Hydrogen Abstraction = 1.8013 E-12 

cm3/molecule-sec 

Reaction with N, S and -OH = 0.0000 E-12 

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cm3/molecule-sec 

Addition to Triple Bonds = 0.0000 E-12 

cm3/molecule-sec 

Addition to Olefinic Bonds = 0.0000 E-12 

cm3/molecule-sec 

Addition to Aromatic Rings = 0.0000 E-12 

cm3/molecule-sec 

Addition to Fused Rings = 0.0000 E-12 

cm3/molecule-sec 

OVERALL OH Rate Constant = 1.8013 E-12 cm3/molecule

-sec 

HALF-LIFE = 5.938 Days (12-hr day; 1.5E6 OH/cm3) 

HALF-LIFE = 71.255 Hrs 

------------------- SUMMARY (AOP v1.91): OZONE 

REACTION (25 deg C) ----------- 

****** NO OZONE REACTION ESTIMATION ****** 

(ONLY Olefins and Acetylenes are Estimated) 

Experimental Database: NO Structure Matches 

Fraction sorbed to airborne particulates (phi): 

1.33E-006 (Junge-Pankow, Mackay avg) 

1.21E-006 (Koa method) 

Note: the sorbed fraction may be resistant to 

atmospheric oxidation 

Study/Method - Photodegradation

Key Study Sponsor 

Indicator: 

Year Study Performed: 2011 

Method/Guideline 

Followed: 

Deviations from 

Method/Guideline: 

Method/Guideline 

Description: 

Photodegradation was estimated by AOPWIN v1.92, found 

in EPIWIN v4.00. All input parameters used in the 

calculation were the default values found in EPIWIN. 

Method/Guideline and 

Test Condition 

Remarks: 

GLP: Not Applicable 

Study Reference: EPISuite v4.00, US Environmental Protection Agency,

2000-2008. 

Reliability/Data Quality - Photodegradation

Reliability: 2 - Valid With Restrictions 

Reliability Remarks: Scientifically acceptable method of calculation. 

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 Transport Between Environmental Compartments 

Fugacity/Dist 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Transport Between Environmental Compartments 

Fugacity/Dist

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

1,1-dichloro-3,3-dimethylbutan-2-one 

Sponsored Chemical 

Result Type: 

See Test Plan and Category Analysis 

Test Substance 

Result Type: 

Estimated 

Results - Transport Between Environmental Compartments

Fugacity/Dist

Fugacity/Distribution 

Result Description: 

Multimedia (Fugacity) Modeling 

Test Results: Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 

Molecular Wt: 169.05 

Henry's LC : 1.44e-005 atm-m3/mole (Henrywin program) 

Vapor Press : 1.08 mm Hg (Mpbpwin program) 

Log Kow : 1.56 (Kowwin program) 

Soil Koc : 30.2 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 3.1 143 1000 

Water 33.3 1.44e+003 1000 

Soil 63.5 2.88e+003 1000 

Sediment 0.114 1.3e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 1.22e-010 409 841 

13.6 28 

Water 3.84e-010 434 902 

14.5 30.1 

Soil 7.95e-009 414 0 

13.8 0 

Sediment 3.8e-010 0.165 0.0615 0.00548 

0.00205 

Persistence Time: 903 hr 

Reaction Time: 2.16e+003 hr 

Advection Time: 1.55e+003 hr 

Percent Reacted: 41.9 

Percent Advected: 58.1 

Half-Lives (hr), (based upon Biowin (Ultimate) and 

Aopwin): 

Air: 142.5 

Water: 1440 

Soil: 2880 

Sediment: 1.296e+004 

Biowin estimate: 2.245 (months ) 

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Advection Times (hr): 

Air: 100 

Water: 1000 

Sediment: 5e+004 

Transport Table:

Emissions 

(kg/h)

Half-life 

(hr)

Mass 

Distribution 

(percent)

Loss by 

Reaction 

(percent)

Loss by 

Advection 

(percent)

Air 1000 143 3.1 13.6 28

Water 1000 1440 33.3 14.5 30.1

Soil 1000 2880 63.5 13.8 0

Sediment 1.3e+004 0.114 0.0548 0.00205

Temperature: 

Level of Multi-media 

Model: 

III 

Model Input (Water 

Solubility): 

Model Input (Vapor 

Pressure): 

Model Input (log 

Kow): 

Model Input (Melting

Point): 

Henry's Law 

Constant: 

Model Concentration 

-- Air: 

Model Concentration 

-- Water: 

Model Concentration 

-- Soil: 

Model Concentration 

-- Sediment: 

Results Remarks: 

Study/Method - Transport Between Environmental Compartments 

Fugacity/Dist

Key Study Sponsor 

Indicator: 

Year Study 

Performed: 

2011 

Method/Guideline 

Followed: 

Deviations from 

Method/Guideline: 

Method/Guideline 

Description: 

Fugacity was determined using EQC Level III model as found 

in EPIWIN 

v4.00. Equal emission to air, soil, and water were 

assumed. All 

parameters used in the calculations were the default 

values found in 

EPIWIN. 

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Method/Guideline 

and 

Test Condition 

Remarks: 

GLP: Not Applicable 

Study Reference: EPISuite v4.00, US Environmental Protection Agency, 2000-

2008. 

Reliability/Data Quality - Transport Between Environmental 

Compartments Fugacity/Dist

Reliability: 2 - Valid With Restrictions 

Reliability Remarks: Scientifically acceptable method of calculation. 

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 Transport Between Environmental Compartments 

Fugacity/Dist 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Transport Between Environmental Compartments 

Fugacity/Dist

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

3-Pentanone, 1,2,4-trichloro-2-methyl-, CAS# 145556-04-3. 

Sponsored Chemical 

Result Type: 

Test Substance 

Result Type: 

Estimated 

Results - Transport Between Environmental Compartments 

Fugacity/Dist

Fugacity/Distribution 

Result Description: 

Multimedia (Fugacity) Modeling 

Test Results: Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 

Molecular Wt: 203.5 

Henry's LC : 5.07e-006 atm-m3/mole (Henrywin program) 

Vapor Press : 0.511 mm Hg (Mpbpwin program) 

Log Kow : 1.82 (Kowwin program) 

Soil Koc : 59.2 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 2.19 163 1000 

Water 26.6 1.44e+003 1000 

Soil 71.1 2.88e+003 1000 

Sediment 0.129 1.3e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 8.99e-011 319 749 

10.6 25 

Water 1.13e-010 438 909 

14.6 30.3 

Soil 1.96e-009 585 0 

19.5 0 

Sediment 1.14e-010 0.237 0.0886 0.00789 

0.00295 

Persistence Time: 1.14e+003 hr 

Reaction Time: 2.55e+003 hr 

Advection Time: 2.06e+003 hr 

Percent Reacted: 44.7 

Percent Advected: 55.3 

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin): 

Air: 162.6 

Water: 1440 

Soil: 2880 

Sediment: 1.296e+004 

Biowin estimate: 1.995 (months ) 

Advection Times (hr): 

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Air: 100 

Water: 1000 

Sediment: 5e+004 

Transport Table:

Emissions 

(kg/h)

Half-life 

(hr)

Mass 

Distribution 

(percent)

Loss by 

Reaction 

(percent)

Loss by 

Advection 

(percent)

Air 1000 163 2.19 10.6 25

Water 1000 1.44e+003 26.6 14.6 30.3

Soil 1000 2.88e+003 71.1 19.9 0

Sediment 1.3e+004 0.129 0.00789 0.00295

Temperature: 

Level of Multi-media 

Model: 

III 

Model Input (Water 

Solubility): 

Model Input (Vapor 

Pressure): 

Model Input (log 

Kow): 

Model Input (Melting

Point): 

Henry's Law 

Constant: 

Model Concentration 

-- Air: 

Model Concentration 

-- Water: 

Model Concentration 

-- Soil: 

Model Concentration 

-- Sediment: 

Results Remarks: 

Study/Method - Transport Between Environmental Compartments 

Fugacity/Dist

Key Study Sponsor 

Indicator: 

Year Study 

Performed: 

2011 

Method/Guideline 

Followed: 

Deviations from 

Method/Guideline: 

Method/Guideline 

Description: 

Fugacity was determined using the EQC Level III model as 

found in EPIWIN v4.00. Equal emissions to air, water, and 

soil were assumed. Measured data for boiling point and 

water solubility were entered. For all other input 

parameters, the default values found in EPIWIN were used. 

Method/Guideline 

and 

Test Condition 

Remarks: 

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GLP: Not Applicable 

Study Reference: EPI Suite v4.00, U.S. Environmental Protection Agency, 2000

-2008. 

Reliability/Data Quality - Transport Between Environmental 

Compartments Fugacity/Dist

Reliability: 2 - Valid With Restrictions 

Reliability Remarks: Scientifically acceptable method of calculation. 

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 Biodegradation 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Biodegradation

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

1,1-dichloro-3,3-dimethylbutan-2-one 

Sponsored Chemical 

Result Type: 

See Test Plan and Category Analysis 

Test Substance Result 

Type: 

Estimated 

Results - Biodegradation

Biodegradability 

Indicator: 

Effect : Concentration 

Value 

Time 

in 

Days 

Biodegradation 

Value 

Biodegradation 

Value 

Range 

 

 

 

 

 

Half Life: 

Rate Constant: 

Temperature: 

Incubation Condition: 

Inoculum Type: 

Inoculum

Concentration: 

Inoculum Remarks: 

Pre-Exposure 

Indicator: 

Pre-Exposure 

Remarks: 

Theoretical Carbon 

DiOxide: 

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Theoretical Oxygen 

Demand: 

Chemical Oxygen 

Demand: 

Control Substance 

Remarks: 

Breakdown Products 

Description: 

Results Remarks: BIOWIN v4.10 estimates that 1,1-dichloro-3,3-

dimethylbutan-2-one will not 

readily biodegrade, with primary biodegradation 

occurring in weeks and 

ultimate biodegradation in months. 

Study/Method - Biodegradation

Key Study Sponsor 

Indicator: 

Year Study Performed: 2011 

Method/Guideline 

Followed: 

Deviations from 

Method/Guideline: 

Method/Guideline 

Description: 

Biodegradation was estimated by BIOWIN v4.10, found

in EPIWIN v4.00. 

All parameters used in the calculation were the 

default values in EPIWIN. 

Method/Guideline and 

Test Condition 

Remarks: 

GLP: Not Applicable 

Study Reference: EPISuite v4.00, US Environmental Protection Agency,

2000-2008. 

Reliability/Data Quality - Biodegradation

Reliability: 2 - Valid With Restrictions 

Reliability Remarks: Scientifically acceptable method of calculation. 

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 Biodegradation 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Biodegradation

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

1,2,4-Trichloro-2-Methyl-3-Pentanone (TCK), Batch ID 

B1112B01TCK, CAS No. 145556-04-3, purity 90.6 cor 

area %. 

Sponsored Chemical 

Result Type: 

Measured 

Test Substance Result 

Type: 

Measured 

Results - Biodegradation

Biodegradability 

Indicator: 

No Degradation Observed 

Effect : Concentration 

Value 

Time 

in 

Days 

Biodegradation 

Value 

Biodegradation 

Value 

Range 

 28 = 1 % 

Degradation 

 

 

 

 

 

Half Life: 

Rate Constant: 

Temperature: 22 °C 

Incubation Condition: Aerobic 

Inoculum Type: Activated Sludge 

Inoculum 

Concentration: 

4 mg/L 

Inoculum Remarks: Municipal activated sludge from the wastewater 

treatment plant of Mannheim, Germany was collected 

from the aeration tank of the plant. A suitable 

aliquot of the suspension was sieved by a finely 

woven mesh with a mesh size of about 1 mm. To reduce 

the content of inorganic carbon in the blank control 

the activated sludge was aerated with carbon dioxide 

free air for about 48 hours at 22 +/- 2 deg C. At 

the day of exposure the aeration was stopped and the 

sludge was allowed to settle. The supernatant was 

discarded and the residue of the sludge suspension 

was filled up with tap water The sludge of the 

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suspension was adjusted to a concentration of 800 

mg/L of dry weight. Aliquots of 0.5 mL were added to 

the test vessels to obtain a sludge concentration of 

4 mg/L dry substance in the test assays. 

Pre-Exposure 

Indicator: 

Pre-Exposure 

Remarks: 

Theoretical Carbon 

DiOxide: 

Theoretical Oxygen 

Demand: 

Chemical Oxygen 

Demand: 

Control Substance 

Remarks: 

Aniline was the control substance 

Breakdown Products 

Description: 

Results Remarks: The extent of biodegradation is expressed as a 

percentage of formed Total Inorganic Carbon (TIC) of 

the Total Organic Carbon (TOC) based on the amount of 

test compound added initially. 

Biodegradation degree (% TIC/TOC): 

1% +/- 2.8% after an exposure period of 28 days (mean 

value of five test assays, limit of confidence 95%)

Reg. No. 395233 (Process-intermediate of BAS 656-PH, 

DMTA-P) was in this test poorly biodegradable. 

Assessment in accordance to criteria of the OECD test 

guideline: The test substance was not readily 

biodegradable under the conditions of this test. 

Degradation degree of the reference substance was >

60% TIC/TOC after 14 days. It was 76% (mean value).

Degradation degree in the inhibition control was > 

25% TIC/TOC after 28 days. It was 45% (mean value).

Study/Method - Biodegradation

Key Study Sponsor 

Indicator: 

Key 

Year Study Performed: 2009 

Method/Guideline 

Followed: 

OECD 310 

Deviations from 

Method/Guideline: 

No 

Method/Guideline 

Description: 

OECD 310, Ready Biodegradability - CO2 in sealed 

vessels (Headspace test). 

The CO2-headspace test is an aquatic batch test 

method to determine the aerobic biodegradability of a 

test substance in closed bottles by analysis of the

evolved carbon dioxide (CO2). 

The test compound, as the sole source of carbon and

energy, is added to mineral salts medium inoculated

with a mixed population of micro organisms and 

incubated in sealed vessels with a headspace of 

air. Biodegradation (mineralization to carbon 

dioxide) is determined by measuring the net increase 

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in Total Inorganic Carbon (TIC) levels over time 

compared with blanks without test compound. The test 

generally run for 28 days. The extent of 

biodegradation is expressed as a percentage of formed 

TIC of the total organic carbon (TOC) based on the 

amount of the test compound added initially. 

Method/Guideline and 

Test Condition 

Remarks: 

The test guideline recommends a test concentration of 

the test substance of 2-40 mg/L Total Organic Carbon 

(TOC). Generally a test concentration of 20 mg/L TOC 

is used. The selected test concentration of 20 mg/L 

TOC corresponds to approximately 33 mg/L test 

substance. It is anticipated that the selected test 

concentration causes no toxic effects to the 

microorganisms. The selected test concentration was

tested in an additional inhibition control test assay 

and no toxic effects to the microorganisms were 

observed. 

The test was performed in 160 mL incubation bottles

filled up to a volume of 100 mL. The oxygen 

available in the headspace of the bottles is used for 

the aerobic mineralization processes. The amount of

oxygen allows complete biodegradation. The aqueous 

phase, a mineral medium with municipal inoculum, 

contains the test compound directly added by a 

suitable syringe. The bottles were closed with butyl 

rubber septa gas tight and shaken by an orbital 

shaker with a speed of about 150 r/min and incubated 

at a temperature of 22 +/- 2 deg C. 

The pH value of the mineral medium was checked and 

adjusted to the required range of 7.4 +/- 0.2. 

The following test assays were prepared: 23 blank 

control assays, 25 test substance assays, 23 

inhibition control test assays, 11 reference 

substance assays and 5 assays for abiotic control. 

At sampling day (days 4, 7, 14, 19, 23, 26 and 28), 3 

bottles of each test assay were sacrificed. 1 mL 7M 

sodium hydroxide solution was injected with a syringe 

through the septum in each test bottle and the 

bottles were shaken for about 1 hour. The CO2 in the 

headspace, evolved by biological processes, is 

dissolved in the alkaline solution. For the 

measurement at the end of the exposure, 5 test 

substance assays were prepared. The bottles were 

opened and the amount of TIC was determined with a 

carbon analyzer. The measured TIC-values were 

compared with the added amount of TOC and expressed

as biodegradation degree and plotted by a 

biodegradation curve. 

GLP: Yes 

Study Reference: Schwarz, H. 2009. Report on Reg. no. 395233 (processintermediate of BAS 656-PH, DMTA-P), Determination of 

the Biodegradability in the CO2-Headspace Test. BASF 

DocID 2009/1046772. Experimental Toxicology and 

Ecology, BASF SE, 67056 Ludwigshafen, 

Germany. Project No: 27G0716/083671. 

Reliability/Data Quality - Biodegradation

Reliability: 1 - Valid Without Restrictions 

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Reliability Remarks: Well-documented study conducted according to accepted 

guidelines and under GLP. 

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 Acute Toxicity to Aquatic Vertebrates 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Acute Toxicity To Aquatic Vertebrates

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

1,1-dichloro-3,3-dimethylbutan-2-one 

Sponsored 

Chemical Result 

Type: 

See Test Plan and Category Analysis 

Test Substance 

Result Type: 

Estimated 

Method - Acute Toxicity To Aquatic Vertebrates

Year Study 

Performed: 

2011 

Method/Guideline 

Followed: 

Other 

Method/Guideline: 

Deviations from

Method/Guideline: 

Species: 

GLP: Not Applicable 

Analytical 

Monitoring: 

Test Type: 

Test Vessel: 

Water Media Type: 

Test 

Concentrations: 

Nominal and 

Measured 

Concentrations: 

Exposure Period: 

Vehicle Used: 

Vehicle Name: 

Vehicle Amount 

and Units: 

Alkalinity: 

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Dissolved Oxygen: 

pH Value: 

Test Temperature 

and Units: 

Photo 

(Light/Dark): 

Salinity: 

TOC: 

Water Hardness: 

Method/Guideline 

Test Conditions 

Remarks: 

Acute toxicity to fish was estimated by ECOSAR v1.00, found in 

EPIWIN v4.00. All parameters used in the calculation were the default 

values in EPIWIN. 

Limit Test: 

Test Results - Acute Toxicity To Aquatic Vertebrates

NOEC Exposure 

Duration: 

NOEC: 

LOEC Exposure 

Duration: 

LOEC: 

NOELR Exposure 

Duration: 

NOELR: 

LOELR Exposure 

Duration: 

LOELR: 

LC/EC Mean Value : Exposure 

Duration 

Exposure 

Units 

LC/EC % Value 

Description 

Mean 

Value 

or 

Lower 

Mean 

Value 

Upper 

Mean 

Value 

Units Effect 

Observed 

Basis for 

Concentration 

96 Hours LC 50 % circa 317 mg/L 

 

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Results Remarks: ECOSAR v1.00 Class(es) Found 

------------------------------ 

Halo Ketones (0-1 free H) 

Predicted 

ECOSAR Class Organism Duration End Pt mg/L (ppm) 

=========================== ================== ======== ====== ========== 

Halo Ketones (0-1 free H) : Fish 96-hr LC50 316.651 

Halo Ketones (0-1 free H) : Fish 14-day LC50 317.916 

Halo Ketones (0-1 free H) : Daphnid 48-hr LC50 167.356 

Halo Ketones (0-1 free H) : Green Algae 96-hr EC50 65.672 

Halo Ketones (0-1 free H) : Fish 30-day ChV 32.035 

Halo Ketones (0-1 free H) : Daphnid ChV 18.100 

Halo Ketones (0-1 free H) : Green Algae ChV 23.326 

Halo Ketones (0-1 free H) : Fish (SW) 96-hr LC50 455.139 

Halo Ketones (0-1 free H) : Mysid Shrimp 96-hr LC50 431.684 

Halo Ketones (0-1 free H) : Fish (SW) ChV 35.849 

Halo Ketones (0-1 free H) : Mysid Shrimp (SW) ChV 42.489 

Halo Ketones (0-1 free H) : Earthworm 14-day LC50 326.341 

=========================== ================== ======== ====== ========== 

Neutral Organic SAR : Fish 96-hr LC50 305.921 

(Baseline Toxicity) : Daphnid 48-hr LC50 167.417 

: Green Algae 96-hr EC50 60.297 

: Fish ChV 29.324 

: Daphnid ChV 14.310 

: Green Algae ChV 20.144 

Note: * = asterisk designates: Chemical may not be soluble 

enough to measure this predicted effect. 

Halo Ketones (0-1 free H): 

------------------------- 

For Fish and Daphnid Acute Toxicity Values: If the log Kow of the chemical 

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 for these 

endpoints. 

For Green Algae Acute Toxicity Values: If the log Kow of the chemical 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 for these endpoints. 

For All Chronic Toxicity Values: If the log Kow of the chemical 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 for these endpoints. 

ECOSAR v1.00 SAR Limitations: 

---------------------------- 

Maximum LogKow: 5.0 (LC50) 

Maximum LogKow: 6.4 (EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 

Baseline Toxicity SAR Limitations: 

--------------------------------- 

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

Maximum LogKow: 6.4 (Green Algae EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 

Reliability/Data Quality - Acute Toxicity To Aquatic Vertebrates

Reliability: 2 - Valid With Restrictions 

Reliability 

Remarks: 

Scientifically acceptable method of calculation. 

Key Study Sponsor 

Indicator: 

Reference - Acute Toxicity To Aquatic Vertebrates

Reference: EPISuite v.400, US Environmental Protection Agency, 2000-2008. 

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 Acute Toxicity to Aquatic Vertebrates 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Acute Toxicity To Aquatic Vertebrates

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

3-Pentanone, 1,2,4-trichloro-2-methyl-, CAS# 145556-04-3. 

Sponsored 

Chemical Result 

Type: 

Test Substance 

Result Type: 

Estimated 

Method - Acute Toxicity To Aquatic Vertebrates

Year Study 

Performed: 

2011 

Method/Guideline 

Followed: 

Other 

Method/Guideline: 

Deviations from

Method/Guideline: 

Species: 

GLP: Not Applicable 

Analytical 

Monitoring: 

Test Type: 

Test Vessel: 

Water Media Type: 

Test 

Concentrations: 

Nominal and 

Measured 

Concentrations: 

Exposure Period: 

Vehicle Used: 

Vehicle Name: 

Vehicle Amount 

and Units: 

Alkalinity: 

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Dissolved Oxygen: 

pH Value: 

Test Temperature 

and Units: 

Photo 

(Light/Dark): 

Salinity: 

TOC: 

Water Hardness: 

Method/Guideline 

Test Conditions 

Remarks: 

Acute toxicity to fish was estimated by ECOSAR v1.00, found in EPIWIN v4.00. Measured 

data for boiling point and water solubility were entered. For all other input 

parameters, the default values found in EPIWIN were used. 

Limit Test: 

Test Results - Acute Toxicity To Aquatic Vertebrates

NOEC Exposure 

Duration: 

NOEC: 

LOEC Exposure 

Duration: 

LOEC: 

NOELR Exposure 

Duration: 

NOELR: 

LOELR Exposure 

Duration: 

LOELR: 

LC/EC Mean Value : Exposure 

Duration 

Exposure 

Units 

LC/EC % Value 

Description 

Mean 

Value 

or 

Lower 

Mean 

Value 

Upper 

Mean 

Value 

Units Effect 

Observed 

Basis for 

Concentration 

96 Hours LC 50 % circa 0.11 mg/L 

 

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Results Remarks: ECOSAR Program (v1.00) Results: 

============================== 

SMILES : O=C(C(CL)(CCL)C)C(CL)C 

CHEM : 

CAS Num: 

ChemID1: 

ChemID2: 

ChemID3: 

MOL FOR: C6 H9 CL3 O1 

MOL WT : 203.50 

Log Kow: 1.82 (KowWin estimate) 

Melt Pt: 

Wat Sol: 136.8 mg/L (measured) 

ECOSAR v1.00 Class(es) Found 

------------------------------ 

Halo Ketones (2 free H) 

Predicted 

ECOSAR Class Organism Duration End Pt mg/L (ppm) 

=========================== ================== ======== ====== ========== 

Halo Ketones (2 free H) : Fish 96-hr LC50 0.110 

Halo Ketones (2 free H) : Daphnid 48-hr LC50 0.659 

Halo Ketones (2 free H) : Green Algae 96-hr EC50 0.212 

Halo Ketones (2 free H) : Fish ChV 0.020 

Halo Ketones (2 free H) : Daphnid ChV 0.074 ! 

Halo Ketones (2 free H) : Green Algae ChV 0.054 

=========================== ================== ======== ====== ========== 

Neutral Organic SAR : Fish 96-hr LC50 224.498 * 

(Baseline Toxicity) : Daphnid 48-hr LC50 126.688 

: Green Algae 96-hr EC50 50.640 

: Fish ChV 21.398 

: Daphnid ChV 11.326 

: Green Algae ChV 17.721 

Note: * = asterisk designates: Chemical may not be soluble 

enough to measure this predicted effect. 

Note: ! = exclamation designates: The toxicity value was determined from 

a predicted SAR using established acute-to-chronic ratios and ECOSAR 

regression techniques which are documented in the supporting Technical 

Reference Manual. When possible, this toxicity value should be 

considered in a weight of evidence approach. 

Halo Ketones (2 free H): 

----------------------- 

For Fish LC50 (96-h), Daphnid LC50, Mysid: If the log Kow 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. 

For Fish LC50 (14-day) and Earthworm LC50: If the log Kow 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. 

For Green Algae Acute Toxicity Values: If the log Kow of the chemical 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 for these endpoints. 

For All Chronic Toxicity Values: If the log Kow of the chemical 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 for these endpoints. 

ECOSAR v1.00 SAR Limitations: 

---------------------------- 

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50) 

Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50) 

Maximum LogKow: 6.4 (Green Algae EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 

Baseline Toxicity SAR Limitations: 

--------------------------------- 

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

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Maximum LogKow: 6.4 (Green Algae EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 

Reliability/Data Quality - Acute Toxicity To Aquatic Vertebrates

Reliability: 2 - Valid With Restrictions 

Reliability 

Remarks: 

Scientifically acceptable method of calculation. 

Key Study Sponsor 

Indicator: 

Reference - Acute Toxicity To Aquatic Vertebrates

Reference: EPI Suite v4.00, U.S. Environmental Protection Agency, 2000-2008. 

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 Acute Toxicity to Aquatic Invertebrates 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Acute Toxicity To Aquatic Invertebrates

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

3-Pentanone, 1,2,4-trichloro-2-methyl-, CAS# 145556-04-3. 

Sponsored 

Chemical Result 

Type: 

Test Substance 

Result Type: 

Estimated 

Method - Acute Toxicity To Aquatic Invertebrates

Year Study 

Performed: 

2011 

Method/Guideline 

Followed: 

Other 

Method/Guideline: 

Deviations from

Method/Guideline: 

Species/In Vitro 

System: 

GLP: Not Applicable 

Analytical 

Monitoring: 

Test Type: 

Test Vessel: 

Water Media Type: 

Test 

Concentrations: 

Nominal and 

Measured 

Concentrations: 

Exposure Period: 

Vehicle Used: 

Vehicle Name: 

Vehicle Amount 

and Units: 

Alkalinity: 

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Dissolved Oxygen: 

pH Value: 

Test Temperature 

and Units: 

Photo 

(Light/Dark): 

Salinity: 

TOC: 

Water Hardness: 

Method/Guideline 

Test Conditions 

Remarks: 

The acute toxicity to daphnids was estimated by ECOSAR v1.00, found in 

EPIWIN v4.00. Measured data for boiling point and water solubility were entered. For 

all other input parameters, the default values found in EPIWIN were used. 

Limit Test: 

Test Results - Acute Toxicity To Aquatic Invertebrates

NOEC Exposure 

Duration: 

NOEC: 

LOEC Exposure 

Duration: 

LOEC: 

NOELR Exposure 

Duration: 

NOELR: 

LOELR Exposure 

Duration: 

LOELR: 

LC/EC Mean Value : Exposure 

Duration 

Exposure 

Units 

LC/EC % Value 

Description 

Mean 

Value 

or 

Lower 

Mean 

Value 

Upper 

Mean 

Value 

Units Effect 

Observed 

Basis for 

Concentration 

48 Hours LC 50 % circa 0.66 mg/L 

 

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Results Remarks: ECOSAR Program (v1.00) Results: 

============================== 

SMILES : O=C(C(CL)(CCL)C)C(CL)C 

CHEM : 

CAS Num: 

ChemID1: 

ChemID2: 

ChemID3: 

MOL FOR: C6 H9 CL3 O1 

MOL WT : 203.50 

Log Kow: 1.82 (KowWin estimate) 

Melt Pt: 

Wat Sol: 136.8 mg/L (measured) 

ECOSAR v1.00 Class(es) Found 

------------------------------ 

Halo Ketones (2 free H) 

Predicted 

ECOSAR Class Organism Duration End Pt mg/L (ppm) 

=========================== ================== ======== ====== ========== 

Halo Ketones (2 free H) : Fish 96-hr LC50 0.110 

Halo Ketones (2 free H) : Daphnid 48-hr LC50 0.659 

Halo Ketones (2 free H) : Green Algae 96-hr EC50 0.212 

Halo Ketones (2 free H) : Fish ChV 0.020 

Halo Ketones (2 free H) : Daphnid ChV 0.074 ! 

Halo Ketones (2 free H) : Green Algae ChV 0.054 

=========================== ================== ======== ====== ========== 

Neutral Organic SAR : Fish 96-hr LC50 224.498 * 

(Baseline Toxicity) : Daphnid 48-hr LC50 126.688 

: Green Algae 96-hr EC50 50.640 

: Fish ChV 21.398 

: Daphnid ChV 11.326 

: Green Algae ChV 17.721 

Note: * = asterisk designates: Chemical may not be soluble 

enough to measure this predicted effect. 

Note: ! = exclamation designates: The toxicity value was determined from 

a predicted SAR using established acute-to-chronic ratios and ECOSAR 

regression techniques which are documented in the supporting Technical 

Reference Manual. When possible, this toxicity value should be 

considered in a weight of evidence approach. 

Halo Ketones (2 free H): 

----------------------- 

For Fish LC50 (96-h), Daphnid LC50, Mysid: If the log Kow 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. 

For Fish LC50 (14-day) and Earthworm LC50: If the log Kow 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. 

For Green Algae Acute Toxicity Values: If the log Kow of the chemical 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 for these endpoints. 

For All Chronic Toxicity Values: If the log Kow of the chemical 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 for these endpoints. 

ECOSAR v1.00 SAR Limitations: 

---------------------------- 

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50) 

Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50) 

Maximum LogKow: 6.4 (Green Algae EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 

Baseline Toxicity SAR Limitations: 

--------------------------------- 

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

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Maximum LogKow: 6.4 (Green Algae EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 

Reliability/Data Quality - Acute Toxicity To Aquatic Invertebrates

Reliability: 2 - Valid With Restrictions 

Reliability 

Remarks: 

Scientifically acceptable method of calculation. 

Key Study Sponsor 

Indicator: 

Reference - Acute Toxicity To Aquatic Invertebrates

Reference: EPI Suite v4.00, U.S. Environmental Protection Agency, 2000-2008. 

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 Acute Toxicity to Aquatic Invertebrates 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Acute Toxicity To Aquatic Invertebrates

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

1,1-dichloro-3,3-dimethylbutan-2-one 

Sponsored 

Chemical Result 

Type: 

See Test Plan and Category Analysis 

Test Substance 

Result Type: 

Estimated 

Method - Acute Toxicity To Aquatic Invertebrates

Year Study 

Performed: 

2011 

Method/Guideline 

Followed: 

Other 

Method/Guideline: 

Deviations from

Method/Guideline: 

Species/In Vitro 

System: 

GLP: Not Applicable 

Analytical 

Monitoring: 

Test Type: 

Test Vessel: 

Water Media Type: 

Test 

Concentrations: 

Nominal and 

Measured 

Concentrations: 

Exposure Period: 

Vehicle Used: 

Vehicle Name: 

Vehicle Amount 

and Units: 

Alkalinity: 

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Dissolved Oxygen: 

pH Value: 

Test Temperature 

and Units: 

Photo 

(Light/Dark): 

Salinity: 

TOC: 

Water Hardness: 

Method/Guideline 

Test Conditions 

Remarks: 

The acute toxicity to daphnids was estimated by ECOSAR v1.00h, found in EPIWIN v4.00. 

All parameters used in the calculation were the default values in EPIWIN. 

Limit Test: 

Test Results - Acute Toxicity To Aquatic Invertebrates

NOEC Exposure 

Duration: 

NOEC: 

LOEC Exposure 

Duration: 

LOEC: 

NOELR Exposure 

Duration: 

NOELR: 

LOELR Exposure 

Duration: 

LOELR: 

LC/EC Mean Value : Exposure 

Duration 

Exposure 

Units 

LC/EC % Value 

Description 

Mean 

Value 

or 

Lower 

Mean 

Value 

Upper 

Mean 

Value 

Units Effect 

Observed 

Basis for 

Concentration 

48 Hours EC 50 % circa 167 mg/L 

 

Results Remarks: Results using the Neutral Organic SAR were selected. 

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ECOSAR Program (v1.00) Results: 

============================== 

SMILES : O=C(C(C)(C)C)(C(CL)CL) 

CHEM : 

CAS Num: 

ChemID1: 

ChemID2: 

ChemID3: 

MOL FOR: C6 H10 CL2 O1 

MOL WT : 169.05 

Log Kow: 1.56 (KowWin estimate) 

Melt Pt: 

Wat Sol: 2882 mg/L (WskowWin estimate) 

ECOSAR v1.00 Class(es) Found 

------------------------------ 

Halo Ketones (0-1 free H) 

Predicted 

ECOSAR Class Organism Duration End Pt mg/L (ppm) 

=========================== ================== ======== ====== ========== 

Halo Ketones (0-1 free H) : Fish 96-hr LC50 316.651 

Halo Ketones (0-1 free H) : Fish 14-day LC50 317.916 

Halo Ketones (0-1 free H) : Daphnid 48-hr LC50 167.356 

Halo Ketones (0-1 free H) : Green Algae 96-hr EC50 65.672 

Halo Ketones (0-1 free H) : Fish 30-day ChV 32.035 

Halo Ketones (0-1 free H) : Daphnid ChV 18.100 

Halo Ketones (0-1 free H) : Green Algae ChV 23.326 

Halo Ketones (0-1 free H) : Fish (SW) 96-hr LC50 455.139 

Halo Ketones (0-1 free H) : Mysid Shrimp 96-hr LC50 431.684 

Halo Ketones (0-1 free H) : Fish (SW) ChV 35.849 

Halo Ketones (0-1 free H) : Mysid Shrimp (SW) ChV 42.489 

Halo Ketones (0-1 free H) : Earthworm 14-day LC50 326.341 

=========================== ================== ======== ====== ========== 

Neutral Organic SAR : Fish 96-hr LC50 305.921 

(Baseline Toxicity) : Daphnid 48-hr LC50 167.417 

: Green Algae 96-hr EC50 60.297 

: Fish ChV 29.324 

: Daphnid ChV 14.310 

: Green Algae ChV 20.144 

Note: * = asterisk designates: Chemical may not be soluble 

enough to measure this predicted effect. 

Halo Ketones (0-1 free H): 

------------------------- 

For Fish and Daphnid Acute Toxicity Values: If the log Kow of the chemical 

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 for these 

endpoints. 

For Green Algae Acute Toxicity Values: If the log Kow of the chemical 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 for these endpoints. 

For All Chronic Toxicity Values: If the log Kow of the chemical 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 for these endpoints. 

ECOSAR v1.00 SAR Limitations: 

---------------------------- 

Maximum LogKow: 5.0 (LC50) 

Maximum LogKow: 6.4 (EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 

Baseline Toxicity SAR Limitations: 

--------------------------------- 

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

Maximum LogKow: 6.4 (Green Algae EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 

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Reliability/Data Quality - Acute Toxicity To Aquatic Invertebrates

Reliability: 2 - Valid With Restrictions 

Reliability 

Remarks: 

Scientifically acceptable method of calculation. 

Key Study Sponsor 

Indicator: 

Reference - Acute Toxicity To Aquatic Invertebrates

Reference: EPISuite v4.00, US Environmental Protection Agency, 2000-2008. 

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 Acute Toxicity to Aquatic Plants 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Acute Toxicity To Aquatic Plants

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

1,1-dichloro-3,3-dimethylbutan-2-one 

Sponsored 

Chemical Result 

Type: 

See Test Plan and Category Analysis 

Test Substance 

Result Type: 

Estimated 

Method - Acute Toxicity To Aquatic Plants

Year Study 

Performed: 

2011 

Method/Guideline 

Followed: 

Other 

Method/Guideline: 

Deviations from

Method/Guideline: 

Species: 

GLP: Not Applicable 

Analytical 

Monitoring: 

Test Type: 

Test Vessel: 

Water Media Type: 

Test 

Concentrations: 

Nominal and 

Measured 

Concentrations: 

Exposure Period: 

Vehicle Used: 

Vehicle Name: 

Vehicle Amount 

and Units: 

Alkalinity: 

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Dissolved Oxygen: 

pH Value: 

Test Temperature 

and Units: 

Photo 

(Light/Dark): 

Salinity: 

TOC: 

Water Hardness: 

Method/Guideline 

Test Conditions 

Remarks: 

The acute toxicity to green algae was estimated by ECOSAR v1.00, found in EPIWIN 

v4.00. All parameters used in the calculation were the default values in EPIWIN. 

Limit Test: 

Test Results - Acute Toxicity To Aquatic Plants

NOEC Exposure 

Duration: 

NOEC: 

LOEC Exposure 

Duration: 

LOEC: 

NOELR Exposure 

Duration: 

NOELR: 

LOELR Exposure 

Duration: 

LOELR: 

Effect : Exposure 

Duration 

Exposure 

Units 

Type % Value 

Description 

Mean 

Value 

or 

Lower 

Mean 

Value 

Upper 

Mean 

Value 

Units Basis 

for 

Effect 

Basis for 

Concentration 

96 Hours EC 50 % circa 66 mg/L Growth 

Rate 

 

 

Results Remarks: ECOSAR Program (v1.00) Results: 

============================== 

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SMILES : O=C(C(C)(C)C)(C(CL)CL) 

CHEM : 

CAS Num: 

ChemID1: 

ChemID2: 

ChemID3: 

MOL FOR: C6 H10 CL2 O1 

MOL WT : 169.05 

Log Kow: 1.56 (KowWin estimate) 

Melt Pt: 

Wat Sol: 2882 mg/L (WskowWin estimate) 

ECOSAR v1.00 Class(es) Found 

------------------------------ 

Halo Ketones (0-1 free H) 

Predicted 

ECOSAR Class Organism Duration End Pt mg/L (ppm) 

=========================== ================== ======== ====== ========== 

Halo Ketones (0-1 free H) : Fish 96-hr LC50 316.651 

Halo Ketones (0-1 free H) : Fish 14-day LC50 317.916 

Halo Ketones (0-1 free H) : Daphnid 48-hr LC50 167.356 

Halo Ketones (0-1 free H) : Green Algae 96-hr EC50 65.672 

Halo Ketones (0-1 free H) : Fish 30-day ChV 32.035 

Halo Ketones (0-1 free H) : Daphnid ChV 18.100 

Halo Ketones (0-1 free H) : Green Algae ChV 23.326 

Halo Ketones (0-1 free H) : Fish (SW) 96-hr LC50 455.139 

Halo Ketones (0-1 free H) : Mysid Shrimp 96-hr LC50 431.684 

Halo Ketones (0-1 free H) : Fish (SW) ChV 35.849 

Halo Ketones (0-1 free H) : Mysid Shrimp (SW) ChV 42.489 

Halo Ketones (0-1 free H) : Earthworm 14-day LC50 326.341 

=========================== ================== ======== ====== ========== 

Neutral Organic SAR : Fish 96-hr LC50 305.921 

(Baseline Toxicity) : Daphnid 48-hr LC50 167.417 

: Green Algae 96-hr EC50 60.297 

: Fish ChV 29.324 

: Daphnid ChV 14.310 

: Green Algae ChV 20.144 

Note: * = asterisk designates: Chemical may not be soluble 

enough to measure this predicted effect. 

Halo Ketones (0-1 free H): 

------------------------- 

For Fish and Daphnid Acute Toxicity Values: If the log Kow of the chemical 

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 for these 

endpoints. 

For Green Algae Acute Toxicity Values: If the log Kow of the chemical 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 for these endpoints. 

For All Chronic Toxicity Values: If the log Kow of the chemical 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 for these endpoints. 

ECOSAR v1.00 SAR Limitations: 

---------------------------- 

Maximum LogKow: 5.0 (LC50) 

Maximum LogKow: 6.4 (EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 

Baseline Toxicity SAR Limitations: 

--------------------------------- 

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

Maximum LogKow: 6.4 (Green Algae EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 

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Reliability/Data Quality - Acute Toxicity To Aquatic Plants

Reliability: 2 - Valid With Restrictions 

Reliability 

Remarks: 

Scientifically acceptable method of calculation. 

Key Study Sponsor 

Indicator: 

Reference - Acute Toxicity To Aquatic Plants

Reference: EPISuite v4.00, US Environmental Protection Agency, 2000-2008. 

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 Acute Toxicity to Aquatic Plants 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Acute Toxicity To Aquatic Plants

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

1,2,4-Trimethyl-2-Methyl-3-Pentanone (TCK) or Reg. No. 395233 (Process-intermediate 

of BAS 656-PH, DMTA-P), CAS No. 145556-04-3, Batch ID B1112B01TCK, Purity 90.6 cor 

area %. 

Sponsored 

Chemical Result 

Type: 

Test Substance 

Result Type: 

Method - Acute Toxicity To Aquatic Plants

Year Study 

Performed: 

2010 

Method/Guideline 

Followed: 

OECD 201 

Other 

Method/Guideline: 

Deviations from

Method/Guideline: 

Species: Pseudokirchnerella subcapitata 

GLP: Yes 

Analytical 

Monitoring: 

Yes 

Test Type: Static 

Test Vessel: Closed 

Water Media Type: 

Test 

Concentrations: 

Both 

Nominal and 

Measured 

Concentrations: 

Nominal test concentrations: 0 (control), 1.0, 3.2, 10, 32 and 100 mg/L 

Mean measured test concentrations: N.D., <LOQ, <LOQ, 9.2, 26.9, and 97.5 mg/L 

Exposure Period: 72 Hours 

Vehicle Used: No 

Vehicle Name: 

Vehicle Amount 

and Units: 

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Alkalinity: 

Dissolved Oxygen: 

pH Value: Value/Lower Range: = 7 Upper Range: 9.6 

Test Temperature 

and Units: 

Value/Lower Range: 23 °C 

Photo 

(Light/Dark): 

continuous light 

Salinity: 

TOC: 

Water Hardness: 

Method/Guideline 

Test Conditions 

Remarks: 

The study was conducted according to the following test guidelines: 1) Commission 

Regulation (EC) No 440/2008, Part C.3 and 2) OECD 201 (March 2006). The exposure 

period was 72 hours. 

Algae used in the test were from a stock algal culture which is maintained 

continuously at the test facility. The algae are obtained at regular intervals from 

SAG (Collection of algal cultures at the University of Gottingen, Germany) and are 

kept in liquid culture in the lab. The test species/strain is Pseudokirchneriella 

subcapitata KORSHIKOV (SAG 61.81). 

Test medium was prepared according to OECD Guideline 201, Annex 3. Since testing was 

in a closed system, the medium was modified by increasing the concentration of 

NaHCO3 to 300 mg/L. The pH of the modified medium was adjusted to 7 by the addition 

of 1M HCl. 

The test concentrations were selected based upon the results of a range-finding 

test. The test solutions were prepared separately for each test concentration by 

dissolving test substance in test medium and stirring for about one day. The 

preparation was made in closed vessels and protected from light. All solutions were 

visibly clear following preparation. 

Test replicates were the following: 6 replicates for the control, 3 replicates for 

each test substance concentration, 1 additional replicate per test group for initial 

concentration control analysis only, 1 additional uninoculated (without algae) 

replicate per test group for background fluorescence correction and to determine the 

influence of the test design on test substance stability. 

The algal inoculum was from a 4-day old stock culture in exponential growth. A 

volume of inoculum was added to each test solution to attain an initial cell density 

of 3,000 cells/mL. 

The test vessels were Erlenmeyer flasks (nominal volume 250 mL) closed with glass 

plugs, the test volume was approximately 300 mL, the test temperature was 23 deg C, 

the shaking rate was continuous (approx. 100 rpm) and the route of exposure was 

static exposure via the test medium. Universal white light, average 5158 lux (+/- 

15%) at a wavelength of 400 - 700 nm was provided continuously. Test vessels were 

rearranged daily to minimize the potential effects of slight variations in 

illumination. 

An analytical method for the determination of total organic carbon for the 

measurement of test substance in water was developed by BASF and used to verify the 

nominal test concentrations. 

Sampling was performed at the start of the exposure (0 h) from inoculated replicate 

7 of each concentration and the control. At the end of the exposure (72 h) samples 

were taken of the inoculated replicates 1-3 of the test concentrations and of the 

inoculated replicates 1-6 of the control group. The replicates were combined before 

sampling. Since the algal cells would interfere with the determination of TOC, the 

samples were centrifuged for about 15 minutes at about 4000 rpm to remove the algae 

prior to analysis. Additionally, samples were collected from the uninoculated 

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replicate 0 of each test concentration and the control at the end of the exposure. 

This test was conducted utilizing modified exposure media, closed test system, and 

reduced inoculation density. An additional reference toxicant test was conducted 

with the same method modifications described in this study to determine any effect 

on algal response to toxic stress. The results of a reference toxicant test 

indicated that the algae are responding normally to toxicant stress under the 

modified test conditions and that these deviations from test guidelines do not 

affect the results of this study. 

Fluorescence was determined in each replicate (except replicate 7) at 0, 24, 48, and 

72 hours. At the end of the exposure period, the correlation between fluorescence 

and cell density was evaluated using direct microscopic counting. 

The yield and growth rate over the exposure period was calculated for each replicate 

flask of each test group and the percent inhibition of the mean yield and growth 

rate was determined by comparison to the control. ECx values were calculated by 

linear interpolation from the concentration-response relationship. SAS statistical 

software was used for the statistical evaluation of the data. The Dunnett's test 

(one-sided) was carried out at a 95% significance level for determination of the 

LOEC. 

Algal morphology was examined microscopically on the inoculum culture and on a 

pooled sample from each test concentration at test termination. 

Limit Test: No 

Test Results - Acute Toxicity To Aquatic Plants

NOEC Exposure 

Duration: 

 72 Hours 

NOEC: = 1 mg/L Nominal 

LOEC Exposure 

Duration: 

 72 Hours 

LOEC: = 3.2 mg/L Nominal 

NOELR Exposure 

Duration: 

NOELR: 

LOELR Exposure 

Duration: 

LOELR: 

Effect : Exposure 

Duration 

Exposure 

Units 

Type % Value 

Description 

Mean 

Value 

or 

Lower 

Mean 

Value 

Upper 

Mean 

Value 

Units Basis 

for 

Effect 

Basis for 

Concentration 

72 Hours EC 10 % = 2.16 mg/L Biomass Nominal 

72 Hours EC 50 % = 6.32 mg/L Biomass Nominal 

72 Hours EC 10 % = 4.97 mg/L Growth 

Rate 

Nominal 

72 Hours EC 50 % = 19.2 mg/L Growth 

Rate 

Nominal 

 

Results Remarks: Results from the examination of algal morphology were not reported. 

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The limit of quantification (LOQ) of the analytical method was 2.8 - 5.9 mg/L. The 

recovery efficiency was 94 - 95%. The two lowest test concentrations were below the 

calibration curve and reported as < LOQ. Measured concentrations for the three 

highest test treatments ranged from 83 to 98% of nominal at 0 hours and from 84 to 

98% of nominal at 72 hours, and in the uninoculated replicates ranged from 90 to 

150% of nominal at 72 hours. 

Since the analytically determined concentrations of the test substance in the test 

solutions above LOQ were within +/- 20% of the nominal concentrations, the effect 

concentrations can be expressed relative to the nominal concentrations. Due to the 

instability of the test substance (discussed below), the results should be 

considered at the effect of the parent test substance and all degradation products. 

The stability of the test substance in test media was determined in a separate 

investigation. The test substance is a mixture, however the stability was assessed 

by analysis of the main component. Over a period of 72 hours in test media, the 

concentration of the main component was 28% of the initial nominal value. Therefore 

the results of the algal toxicity test should be considered as the effect of the 

parent test substance and all degradation products. 

Based upon yield (cell density at test termination minus cell density at test 

initiation), percent inhibition was -0.015, 15.1, 73.6, 98.8, and 100 in the 1.0, 

3.2, 10, 32 and 100 mg/L test concentrations, respectively. 

Based upon growth rate, percent inhibition was 1.63, 2.79, 21.4, 72.3, and 100 in 

the 1.0, 3.2, 10, 32 and 100 mg/L test concentrations, respectively. 

Toxicity response variables for algal yield based on nominal concentrations were the

following: 

EC10 = 2.16 mg/L 

EC50 = 6.32 mg/L 

EC90 = 21.3 mg/L 

NOEC = 1.0 mg/L 

LOEC = 3.2 mg/L 

Toxicity response variables for algal growth rate based on nominal concentrations 

were the following: 

EC10 = 4.97 mg/L 

EC50 = 19.2 mg/L 

EC90 = 66.3 mg/L 

NOEC = 3.2 mg/L 

LOEC = 10 mg/L 

The test conformed to all validity criteria in OECD 201. The validity criteria were 

met as follows: 

The cell multiplication factor in the untreated control was 223-fold after 72 hours 

(counted cell density: 67x10^4 cells/mL). 

The mean coefficient of variation for section-by-section growth rates for each test 

day in the control cultures was 11.1%. 

The coefficient of variation of average specific growth rates during the whole test 

period in replicate control cultures was 2.39%. 

This test was conducted using modified exposure media, closed test system, and 

reduced inoculum density. An additional reference toxicant test was conducted with 

the same method modifications to determine any effect on algal response to toxic 

stress. The results of the reference toxicant test indicate that the algae are 

responding normally to toxicant stress under the modified test conditions. The test 

is valid according to the guidelines. No deviations from test guidelines or other 

incidents occurred during the course of the reported test which may have influenced 

the results. 

Reliability/Data Quality - Acute Toxicity To Aquatic Plants

Reliability: 1 - Valid Without Restrictions 

Reliability 

Remarks: 

Well-documented study conducted according to acceptable methods and under GLP. 

Key Study Sponsor 

Indicator: 

Key 

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Reference - Acute Toxicity To Aquatic Plants

Reference: Salinas, E. 2011. Report: Reg. no. 395233 (Process-intermediate of BAS 656-PH, DMTAP) Growth Inhibition Study in Unicellular Green Algae Pseudokirchneriella 

subcapitata KORSHIKOV. BASF DocID 2010/1154437. Experimental Toxicology and Ecology, 

BASF SE, 67056 Ludwigshafen, Germany. Project No.: 60E0716/083698. 

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 Acute Toxicity 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Acute Toxicity

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

- The test substance (TS) was trichlorinated ketone (TCK) 

- Purity was reported as 96.8% 

- Batch/Lot number: 5018-80-2 

Sponsored 

Chemical Result 

Type: 

Method - Acute Toxicity

Route of 

Administration: 

Dermal 

Type of Exposure: Occlusive 

Species: Rat 

Mammalian Strain: Sprague-Dawley 

Gender: Both M/F 

Number of Animals 

per Dose: 

6 

Dose: 500 and 2000 mg/kg 

Year Study 

Performed: 

1989 

Method/Guideline 

Followed: 

GLP: Yes 

Method/Guideline 

and 

Test Condition 

Remarks: 

The test is similar to OECD Test Guideline 402 "Acute 

Dermal Toxicity" with the following deviations: 

1. No information on environmental conditions 

2. Only two doses used 

TEST ANIMALS: 

- Six male and six female rats were used in the test 

- The rats were acclimated for at least five days prior to 

the test 

- Animal husbandry conformed to standards established in 

"Guide for the Care and Use of Laboratory Animals" DHEW 

Pub. No. (NIH) 85-23. 

- The animals were housed in wire mesh cages 

- Agway ProLab RMH 3200 Meal and tap water was provided ad 

libitum 

- Six animals per sex weighing between 201-271 g were 

randomly selected and assigned to the study 

EXPOSURE: 

- On the day before TS administration the fur on the back 

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of each rat was shaved 

- The TS was applied to the shaved area of 3 male and 3 

female rats per dose level (500 and 2000 mg/kg) 

- Each test site was covered with gauze and occluded with a 

layer of plastic 

wrap and a stockinette sleeve secured with tape was placed 

around each animal's trunk 

- After 24 hours the coverings were removed and the site 

was wiped with 

gauze 

- Circular collars were placed on each animal to prevent 

ingestion of the TS 

OBSERVATIONS: 

- The animals were observed for pharmacotoxic signs of 

mortality three times on the day of TS administration and 

twice daily thereafter 

- Individual body weights were determined just prior to 

dosing on study day 

1 and on days 4, 8, and 15 (termination) or at death 

GROSS NECROPSY: 

- All animals were subjected to gross necropsy 

- The external body surface and orifices, major visceral 

organs, body cavities and the carcass were examined and the 

results recorded 

Test Results - Acute Toxicity

Concentration 

(LC/LD) : LC/LD % Value 

Description 

Value/Lower 

Concentration 

Upper 

Concentration 

Units 

LD 50 % > 2000 mg/kg

-bw 

 

Number of Deaths 

( Male ): 

Number of Deaths 

( Female ): 

Number of Deaths 

( Total ): 

Results Remarks: MORTALITY: 

- One female died in the 2000 mg/kg group on study day 7 

CLINICAL OBSERVATIONS: 

- Test article application caused dermal irritation

characterized by dark 

coloration, eschar formation, edema and dry skin 

2000 mg/kg: 

- Dark material around the eyes and/or nose and/or mouth, 

decreased activity, hair loss and sores on the body, 

hypothermia, nasal discharge, respiratory irregularity, 

tremors, and unsteady gait, apparent urinary incontinence 

and vocalization 

500 mg/kg: 

- Dark material around the eyes and/or nose, hair loss and 

sores on the body, apparent urinary incontinence and 

vocalization 

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BODY WEIGHT: 

- Group mean body weight was decreased at 2000 mg/kg from 

study days 1-4; however, mean body weight was increased 

from days 4-8 and 8-15 

- Group mean body weight in males at 500 mg/kg was 

increased over the 15 day study period 

- Female mean body weight was increased or uncharged in 

both groups throughout the study 

GROSS NECROPSY: 

- No abnormalities were noted during gross necropsy

examination of the animals except for the female that died 

in the 2000 mg/kg group; this animal exhibited a red 

substance in the intestines: bright red lungs and a red 

stomach mucosa with rugae absent 

Conclusion: One female rat in the 2000 mg/kg dose group died during the 

study. All 

other animals survived to study termination (day 15) 

following a 24 hour 

topical application of the test article at dose levels of 

500 and 2000 mg/kg 

body weight. Under the conditions of this study, the acute 

dermal LD50 of 

the TS is considered to be greater than 2000 mg/kg body 

weight. 

Reliability/Data Quality - Acute Toxicity

Reliability: 1 - Valid Without Restrictions 

Reliability 

Remarks: 

GLP study similar to OECD Test Guideline 402 "Acute Dermal 

Toxicity." 

This study had no control group. No information was

provided on the test 

conditions during the course of the study. 

Key Study Sponsor 

Indicator: 

Reference - Acute Toxicity

Reference: Reagan, E.L., Study Director. 1989. Acute Dermal Toxicity 

Study of Trichlorinated Ketone in Sprague-Dawley Rats. Food 

& Drug Research Laboratories, Study No.: 89.2385.020. 

Submitted to Sandoz Crop Protection Corporation. April 28, 

1989. 

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 Acute Toxicity 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Acute Toxicity

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

The test substance was identified by FDRL as Trichlorinated 

Ketone, purity 

96.8%, Batch/Lot No. 5016-80-2. It was assigned the FDRL ID 

Number 89-00032. 

Sponsored 

Chemical Result 

Type: 

Method - Acute Toxicity

Route of 

Administration: 

Oral 

Type of Exposure: Gavage 

Species: Rat 

Mammalian Strain: Sprague-Dawley 

Gender: Both M/F 

Number of Animals 

per Dose: 

6 

Dose: 500 and 2500 mg/kg bw 

Year Study 

Performed: 

1989 

Method/Guideline 

Followed: 

GLP: Yes 

Method/Guideline 

and 

Test Condition 

Remarks: 

This study was conducted using six male and six female rats 

(Charles River Breeding Laboratories) to determine an acute 

oral toxicity LD50 value 

from a single dose delivered by gavage. The animals were 

acclimated to 

the laboratory conditions for at least five days prior to 

initiation of the study. Animals were housed in wire mesh 

cages and were provided Agway Prolab 

RMH 3200 Meal and water ad libitum. The animals weighed 

between 184 and 256 g at the initiation of the study. 

Animals were fasted overnight prior to administration of 

the test substance. 

Three male and three female animals were placed into each 

of two dosage groups, 500 and 2500 mg/kg bw. The animals 

were observed for a period of 15 days for pharmacotoxic 

signs and mortality. Observations were made three times on 

Day 1 (dose administration) and twice daily thereafter. 

Individual body weights were determined on day 1, 4, 5, and 

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15. All animals were subjected to gross necropsy on day 

15. 

Test Results - Acute Toxicity

Concentration 

(LC/LD) : LC/LD % Value 

Description 

Value/Lower 

Concentration 

Upper 

Concentration 

Units 

LD 50 % = 500 2500 mg/kg

-bw 

 

Number of Deaths 

( Male ): 

Number of Deaths 

( Female ): 

Number of Deaths 

( Total ): 

Results Remarks: All animals in the high dose group died by day 3; all 

animals in the low dose group survived until study 

termination. The following observations were made from the 

high dose group: decreased activity, diarrhea, labored 

breathing, salivation, and an unsteady gait. Animals in the 

low dose group exhibited: diarrhea, hair loss on the body 

at the base of the tail, respiratory irregularity, 

salivation, apparent urinary incontinence, and sores at the 

base of the tail. 

Male mean body weight increased among males in the low dose 

group while female weights decreased on days 1-4 and then 

increased until study termination. 

Gross necropsy findings for the high dose group include: 

red substance in 

the intestines; pale areas of the liver; dark areas in the 

lungs and a red 

stomach mucosa with rugae absent. Findings in the low dose 

group include: adhesion of the stomach to the abdominal 

wall, raised white areas on the stomach mucosa, a thickened 

stomach mucosa and white areas on the stomach mucosa. 

Under conditions of the study, the acute oral LD50 of 

Trichlorinated Ketone is considered to be less than 2500 

mg/kg and greater than 500 mg/kg bw. 

Conclusion: 

Reliability/Data Quality - Acute Toxicity

Reliability: 1 - Valid Without Restrictions 

Reliability 

Remarks: 

GLP study similar to OECD Test Guideline 401 "Acute Oral 

Toxicity" with acceptable deviations. This study had no 

control group. No information was provided on the test 

conditions during the course of the study. 

Key Study Sponsor 

Indicator: 

Reference - Acute Toxicity

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Reference: Reagen, E.L., 1989. Acute Oral Toxicity Study of 

Trichlorinated Ketone (TCK) In 

Sprague-Dawley Rats. Food & Drug Research Laboratories, 

Division of Enviro/Analysis Corporation. FDRL Study No. 

89.2385.019. April 28, 1989. 

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 Acute Toxicity 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Acute Toxicity

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

Dichloropinacolin 

Sponsored 

Chemical Result 

Type: 

See Test Plan and Category Analysis 

Method - Acute Toxicity

Route of 

Administration: 

Dermal 

Type of Exposure: 

Species: Rat 

Mammalian Strain: Wistar 

Gender: Both M/F 

Number of Animals 

per Dose: 

Dose: Five male rats were dosed with 5000 mg/kg and female 

rats were dosed with 2500 (5 rats) and 5000 mg/kg bw (10 

rats). 

Year Study 

Performed: 

1978 

Method/Guideline 

Followed: 

GLP: No Data 

Method/Guideline 

and 

Test Condition 

Remarks: 

The study was performed according to the methods of

Noakes and Sanderson (Brit. J. Ind. Med. 26, 59, 2969). 

Wistar albino rats with a mean body weight of 160-240 g 

were used. Five male rats were dosed with 5000 mg/kg and 

female rats were dosed with 2500 (5 rats) and 5000 mg/kg 

bw (10 rats). The test sites were shaved 24 hours prior 

to exposure. Dichloropinacolin was mixed with a drop of 

peanut oil DAB 7 and was applied to intact, shaved skin, 

wrapped under aluminum foil, and left for 24 hours. At 

the conclusion of the 24 hour expsosure, the site was 

unwrapped and was washed with soap and water. The 

animals were observed for 14 days. 

Disturbances of the animals' behavior and difficulty 

breathing occurred, which continued from 2 to 12 days. 

Test Results - Acute Toxicity

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Concentration 

(LC/LD) : LC/LD % Value 

Description 

Value/Lower 

Concentration 

Upper 

Concentration 

Units 

 

Number of Deaths 

( Male ): 

Number of Deaths 

( Female ): 

Number of Deaths 

( Total ): 

Results Remarks: Since no male rats died as a result of the exposure, the 

dermal LD50 is > 

5000 mg/kg bw. Four female rats died at the 5000 mg/kg 

bw dosage, resulting in a LD50 of ca. 5000 mg/kg bw. 

Acute dermal toxicity 

Males 

Dose # Deaths #Time of occurrence 

5000 0 - 

Females 

2500 0 - 

5000 4 3-5d 

Signs of toxicity included disturbances of behavior and 

difficulty of breathing and lasted from 2-12 days. 

Conclusion: Since no male rats died as a result of the exposure, the 

dermal LD50 is > 

5000 mg/kg bw. Four female rats died at the 5000 mg/kg 

bw dosage, resulting in a LD50 of ca. 5000 mg/kg bw. 

Reliability/Data Quality - Acute Toxicity

Reliability: 2 - Valid With Restrictions 

Reliability 

Remarks: 

This study is an adequate acute dermal toxicity study. 

One major deviation from accepted dermal toxicity 

guidelines is the usage of only one dosage group in

males and only two in females. OECD Test Guideline 402 

for acute dermal toxicity testing stipulates that there 

should be at least three appropriately spaced dosage 

groups. Minor deivations include the lack of reporting 

of environmental conditions during the experiment and 

the purity of the test substance. 

Key Study Sponsor 

Indicator: 

Reference - Acute Toxicity

Reference: Flucke, W., and Kimmerle, G. 1978. Dichloropinacolin - 

Study of Acute Toxicity. Bayer AG Institut fuer 

Toxikologie, Report No. 7305. March 8, 1978. 

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 Acute Toxicity 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Acute Toxicity

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

Dichloropinacolin 

Sponsored 

Chemical Result 

Type: 

See Test Plan and Category Analysis 

Method - Acute Toxicity

Route of 

Administration: 

Inhalation 

Type of Exposure: Vapor 

Species: Other 

Other Species: rat, mouse, hamster, rabbit 

Mammalian Strain: 

Gender: Both M/F 

Number of Animals 

per Dose: 

Concentration: 

Year Study 

Performed: 

1978 

Method/Guideline 

Followed: 

GLP: No 

Method/Guideline 

and 

Test Condition 

Remarks: 

For the production of steams, non-lubricated air (2

L/min) was conducted through a a boilerplate of DCP (70 

g) in a strong analysis pipe at room temperature (20-22 

deg C). Air enriched with DCP steam was diluted and led 

into the inhalation chambers. 

The content of test substance in air was determined

according to absorption in cooled acetone (-60 deg C) by 

gas chromatography with the help of a electron capture 

detector (ECD). 

DYNAMIC VOLATILIZED ATMOSPHERE 

Five male rats and ten male mice were exposed to 328 or 

643 mg/m3 for 1 or 4 hours each in a dynamic volatilized 

atmosphere of the test substance. The post-exposure 

observation period was 14 days. 

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VOLATILIZED ATMOSPHERE 

In a 400 L inhalation chamber exposures were performed 

on groups of 10 male rats, 20 female mice, 5 male 

hamsters and 2 female rabbits. The animals were exposed 

for 1 or 4 hours and were observed for 14 days after the 

exposure. Certain quantities of DCP were evaporated in 

the chambers at temperatures of 70 deg C and were 

distributed with a fan. The regulation of the test

chamber atmosphere concentration was performed according 

to that of the dynamic atmospheres. 

Test Results - Acute Toxicity

Concentration 

(LC/LD) : LC/LD % Value 

Description 

Value/Lower 

Concentration 

Upper 

Concentration 

Units 

 

Number of Deaths 

( Male ): 

Number of Deaths 

( Female ): 

Number of Deaths 

( Total ): 

Results Remarks: DYNAMIC VOLATILIZED ATMOSPHERE 

Concentration #Deaths Time of death App. of 

Symptoms 

(mg/m3 air) 

Male Rats 

328 0/5 - 5-6h 

643 3/5 1-2d 2-14d 

Male Mice 

328 0/10 - 2-4h 

643 4/10 9-12d 2-14d 

VOLATILIZED ATMOSPHERE 

Concentration Exposure # Deaths Time of App. of 

LC50 

(mg/m3 air) Duration Death Symptoms

Male Rats 

720 1 0/10 - 1h 

>720 

484 4 0/10 - 4h 

1179 4 1/10 2d 4d 

>1179 

Male Mice 

720 1 0/20 - 1h 

>720 

484 4 0/20 - 6h 

1179 4 1/20 7d 4d 

>1179 

Male Hamsters 

2268 1 0/5 - 1h 

>2268 

712 4 0/5 - 4h 

1234 4 0/5 - 

24h >1234 

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Female Rabbits 

2268 1 0/2 - 1h 

>2268 

712 4 0/2 - 4h 

1234 4 1/2 3h 7h 

>1234 

Irritation of the mucous membranes, coughs, cold, tears, 

and salivation 

were observed in all the experimental animals. In the 

high concentrations, 

both rats and mice showed additional general 

disturbances of the behavior 

and breathing difficulties. 

Conclusion: Based on 4-hour exposures, the LC50 values were > 1179 

mg/m^3 for rats and mice and > 1234 mg/m^3 for hamsters 

and rabbits. 

Reliability/Data Quality - Acute Toxicity

Reliability: 2 - Valid With Restrictions 

Reliability 

Remarks: 

Key Study Sponsor 

Indicator: 

Reference - Acute Toxicity

Reference: Flucke, W., and Kimmerle, G. 1978. Dichloropinacolin - 

Study of Acute Toxicity. Bayer AG Institut fuer 

Toxikologie, Report No. 7305. March 8, 1978. 

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 Acute Toxicity 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Acute Toxicity

Test Substance: (22591-21-5) 2-Butanone, 1,1-dichloro-3,3-dimethylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

Dichloropinacolin 

Sponsored 

Chemical Result 

Type: 

See Test Plan and Category Analysis 

Method - Acute Toxicity

Route of 

Administration: 

Oral 

Type of Exposure: 

Species: Rat 

Mammalian Strain: Wistar 

Gender: Both M/F 

Number of Animals 

per Dose: 

30 

Dose: 250, 500, 1000, 1500, 1750, 2000, 2250, 2500 mg/kg bw 

Year Study 

Performed: 

Method/Guideline 

Followed: 

GLP: No Data 

Method/Guideline 

and 

Test Condition 

Remarks: 

Male and female Wistar albino rats with a mean body

weight of 160-240 g 

were used. The animals were fed Altromin R 1234 feed, 

which was provided with water ad libitum. Food was 

withheld from 16 hours prior to treatment until 2 hours 

after treamtent. Thirty rats (15 per sex per dose)were 

exposed to the following doses: 250, 500, 1000, 1500, 

1750, 2000, 2250, and 2500 mg/kg bw. Doses were 0.5

mL/100 g body weight in both male and females. The LD50 

was calculated according to the method of Litchfield and 

Wilcoxon (J. Pharmacol. Exper. Therap. 96, 99, 1949). 

There was a 14 day observation period after the 

exposure. 

Test Results - Acute Toxicity

Concentration 

(LC/LD) : LC/LD % Value 

Description 

Value/Lower 

Concentration 

Upper 

Concentration 

Units 

 

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Number of Deaths 

( Male ): 

Number of Deaths 

( Female ): 

Number of Deaths 

( Total ): 

Results Remarks: The calculated LD50 value for male rats was 1820 mg/kg 

bw (95% CI: 1704-1944) and for female rats 1300 mg/kg bw 

(95% CI: 1156-1463). No mortality occurred at 1000 mg/kg 

bw and all lower doses in males and at 500 mg/kg bw and 

all lower doses in females. 

Acute Oral Toxicity (Males) 

Dose # Deaths Occurrence 

(mg/kg) of Deaths 

250 0 - 

500 0 - 

1000 0 - 

1500 1 6d 

1750 6 4-10d 

2000 12 2-9d 

2250 14 2-7d 

2500 15 3-7d 

Acute Oral Toxicity (Females) 

Dose # Deaths Occurrence 

(mg/kg) of Deaths 

250 0 - 

500 0 - 

1000 2 5-9d 

1250 8 2-8d 

1500 11 2-5d 

1750 13 2-8d 

2500 15 2-10d 

Signs of intoxication included disrupted behavior 

(apathy, separation from 

the group), difficulty breathing, and increased 

urination. The symptoms lasted from 10-40 minutes postexposure. Post mortem examination showed an erosion of 

the mucosal stomach lining, hemorrhaging, pale and 

swollen liver and kidneys and enlarged adrenal glands. 

There were no macroscopic aberrations after the toxic 

symptoms had subsided among animals in the higher dose 

group who lived through the treatment. 

Conclusion: The calculated LD50 value for male rats was 1820 mg/kg 

bw (95% CI: 1704-1944) and for female rats 1300 mg/kg bw 

(95% CI: 1156-1463). No mortality occurred at 1000 mg/kg 

bw and all lower doses in males and at 500 mg/kg bw and 

all lower doses in females. 

Reliability/Data Quality - Acute Toxicity

Reliability: 2 - Valid With Restrictions 

Reliability 

Remarks: 

The experimental procedures are adequately described in 

the report. Information such as the presence or absence 

of controls is missing; 

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however, a range of concentrations were used in this 

study and the 

appropriate post-exposure observations of the animals 

were performed. 

Key Study Sponsor 

Indicator: 

Reference - Acute Toxicity

Reference: Flucke, W., and Kimmerle, G. 1978. Dichloropinacolin - 

Study of Acute Toxicity. Bayer AG Institut fuer 

Toxikologie, Report No. 7305. March 8, 1978. 

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 Repeated-Dose Toxicity 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Repeated-Dose Toxicity

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

Trichloro Ketone, purity 86.0%, Lot No. B-1190. 

Sponsored 

Chemical Result 

Type: 

Method - Repeated-Dose Toxicity

Route of 

Administration: 

Oral 

Type of Exposure: In Food 

Species: Rat 

Mammalian Strain: Sprague-Dawley 

Gender: Both M/F 

Number of Animals 

per Dose: 

30 

Dose: 200, 630, and 2000 ppm (Males: 21.1, 66.4, 211 mg/kg bw/day, 

Females: 23.1, 72.5, 231 mg/kg bw/day 

Year Study 

Performed: 

1993 

Method/Guideline 

Followed: 

EPA OTS 798.2650 

GLP: Yes 

Exposure Period: 90 Days 

Frequency of 

Treatment: 

Post-Exposure 

Period: 

Method/Guideline 

and 

Test Condition 

Remarks: 

This study was designed to follow the Toxic Substances Control Act 

(TSCA): Health Effects Test Guidelines; published by the Office of 

the Toxic Substances; Office of Pesticides and Toxic Substances, 

United States Environmental Protection Agency, for a subchronic 

oral toxicity study, Section 798.2650; published September 27, 

1985 and amended on May 20, 1987, December 6, 1988 and May 1, 

1989. In addition, this study was conducted in compliance with 

Part 792 of 40 CFR (EPA Good Laboratory Practices - TSCA). 

This is a 90-day (13 wks) study to determine a NOAEL for 

subchronic oral toxicity and neurotoxicity in rats.

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There was a 21 day acclimation period, during which time all test 

animals 

were inspected by a veterinarian. 140 total animals (70 of each 

sex) were 

selected as suitable for the study. The mean weight for males and 

females with ranges in grams was 218.3 (187.2-272.7) and 173.8 

(149.8-205.1) respectively. Test animals were assigned to dosage 

groups by a computer program so that mean weights were comparable 

between exposure groups. Each rat was identified with an ear tag 

bearing its serial number. 

Test animals were provided water and Certified Rodent Chow No.5002 

ad libitum with fresh food being provided twice weekly. Animals 

were housed in pairs (same sex) in stainless steel wire mesh cages 

during the acclimation period and individually housed thereafter. 

The testing laboratory was fully accredited by the American 

Association for Accreditation of Laboratory Animal Care at the 

time of the study. 

Three exposure groups were run at the following doses: 200, 630, 

and 2000 ppm (Males: 21.07, 66.38, 210.7 mg/kg bw/day, Females: 

23.12, 72.49, 231.2 mg/kg bw/day) with 15 males and females in 

each group. In addition, a control was run (15 males, 15 females) 

with administration of regular diet only, and a positive control 

(10 males, 10 females) acrylamide exposure. The test substance was

administered orally via the diet and the positive control was 

administered via gastric intubation with distilled water as the 

vehicle at dose volume of 5 mL/kg/dose. Analytical monitoring was 

performed to determine the stability, homogeneity, and 

concentration of the test substance with carriers under the 

conditions of this experiment. 

Observations of mortality and gross signs of toxicologic or 

pharmacologic effects were made twice daily. In addition, detailed 

physical examination for 

signs of local or systemic toxicity, pharmacologic effects, and 

palpatation 

for tissue masses were made during the pretest period and weekly 

thereafter. Determinations of body weight were made during the 

pretest period and then weekly therafter as well. Food consumption 

was monitored during the pretest period and twice weekly 

thereafter. The test substance intake was based on the food 

consumption and based on the nominal test concentrations. 

There was a photoperiod of 12 hours of light and 12 hours of dark 

per day. 

Temperature was monitored and recorded twice daily; humidity was 

monitored and recorded once daily. 

Blood was collected from 10 animals per sex per group (excluding 

the positive control) after an overnight fasting period at the 

beginning of the study and at termination from the same animals 

when feasible. The blood was analyzed for hematologic parameters 

and clinical chemistry. 

The locomotor activity and functional observational battery of 10 

animals 

per sex per group was recorded pretest and during weeks 5, 9, and 

13 during 60 minute sessions. 

All surviving animals were sacrificed and subjected to a complete 

gross postmortem examination. Five animals per sex per group in 

the control and high-dose groups and 10 animals per sex per group 

from the positive control were selected for neuropathological 

examinations. Organ weight, body weight, and organ/brain weight 

ratios were calculated for the following tissues: 

adrenals, brain, kidneys, testes with epididymides, liver and 

ovaries. 

In addition, histopathological examinations were carried out on 

the 

following tissues of control and 2000 ppm animals (10 

animals/sex/group): 

adrenals, aorta (thoracic), bone (sternum, femur with articular 

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surface), 

bone marrow (sternum, femur), brain (medulla/pons, cerebrum and 

cerebellum), epididymides, esophagus, eyes with optic nerve, 

heart, intestine, cecum, colon, duodenum, ileum, jejunum, rectum, 

kidneys, lacrimal gland, liver (2 lobes), lungs (with mainstem 

bronchi), lymph node(mesenteric), mammary gland, nasopharyngeal 

tissue (nasal turbinates),nerve (sciatic), ovaries, pancreas, 

pituitary, prostate, salivary gland (submandibular), seminal 

vesicles, skeletal muscle (biceps femoris), skin, spinal cord 

(cervical, thoracic, lumbar), spleen, stomach, testes, thymus, 

thyroid/parathyroids, trachea, urinary bladder, uterus (body/horns 

with cervix), zymbals glands, tissue lesions/masses (including a 

section of normal appearing portion of the same tissue) 

and at 5 animals/sex/group: 

brain (forebrain, cerebral cortex, hippocampus, basal ganglia, 

midbrain,

cerebellum, midbrain, cerebellum and pons, medulla), cervical 

thoracic and 

lumbar cord (cross and longitudinal sections), sciatic tibial and 

sural nerves 

(cross and longitudinal sections) 

The concentrations were reported in ppm. A standard food intake 

factor of 0.023 and 0.020 was used for males and females, 

respectively. The reported sex-specific average body weights 

(Males: 0.2183 kg, Females: 0.1738 kg) at initiation of treatment 

were used in the calculations. The following equation was used in 

the conversion: 

Males 

(1 animal/0.2183 kg) * (X mg TS/kg food) * (0.023 kg food/day) = Y 

mg/kg bw/day

Females 

(1 animal/0.1738 kg) * (X mg TS/kg food) * (0.020 kg food/day) = Y 

mg/kg bw/day 

Source: 

U.S. EPA. Recommendations for and Documentation of Biological 

Values for Use in Risk Assessment. U.S. Environmental Protection 

Agency, Washington, D.C., EPA/600/6-87/008 (NTIS PB88179874), 

1988. 

Test Results - Repeated-Dose Toxicity

Concentration 

(LOAEL/ LOAEC/ 

NOAEL/ NOAEC) :

LOAEL/ 

LOAEC/ 

NOAEL/ 

NOAEC 

Population Value 

Description 

Value/Lower 

Concentration 

Upper 

Concentration 

Units

NOAEL = 200 ppm 

 

Results Remarks: The temperature range during the study was 68-78 deg F (20-26 deg 

C)and the relative humidity was 32-74%. 

Mortality 

Only one male in the 630 ppm dosage group was found dead during 

the study on day 90. As this was the only death, it was not 

considered related to the test substance. One positive control 

female was found dead prior to sacrifice on day 104; however, 

acrylamide has been shown to cause mortality after prolonged 

exposure. 

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Physical Examinations 

No treatment related effects observed. 

Ophthalmoscopic Examinations 

No treatment related effects observed. 

Body Weights 

Animals in the 2000 ppm dosage group exhibited significant 

reductions in mean body weight gain and mean weight when compared 

to the control throughout the entire treatment period 

(statistically significant for males wk 3-termination and females 

wks 9-12). Males in the 630 ppm dosage group also had a lower mean 

body weight gain when compared to the control; however, this 

effect was not as severe as the 2000 ppm dosage groups 

(significant for wks 5,6,11-13). All other groups had comparable 

mean weights and mean weight gains compared to the control. 

Food Consumption & Test Substance Intake 

Decreased food consumption in the 2000 ppm dosage group occurred 

during wks 1 and 2 and in the 630 ppm male dosage group at 7 days. 

No effects observed for the other dosage groups. 

Motor Activity 

Reduced motor activity occurred in the 2000 ppm dosage group at 

wks 5,9, and 13. Acrylamide exposure for 13 wks also resulted in 

changes in motor activity. No other effects observed for the other 

dosage groups. 

Functional Observational Battery 

No treatment related effects at any dosage group. 

Hematology 

No treatment related effects at any dosage group. 

Clinical Chemistry 

No treatment related effects at any dosage group. 

Terminal Organ and Body Weights, Organ/Body Weight, and 

Organ/Brain 

Weight Ratios 

Increases in mean kidney weight and the mean kidney/body weight 

ratio occurred in the 2000 ppm dosage group males. All other organ 

weights, both absolute and relative to terminal body weights for 

animals in the TCK-treated groups were either comparable to 

control data or within the range of normal variability. 

Pathology 

No macroscopic treatment related findings at any dosage group. 

Microscopic findings considered to be related to administration of 

the test 

substance occurred in the kidneys and nasoturbinal tissues in the 

high dose group. 

Dietary Analysis 

Analysis confirmed that the mixing procedure produced homogenous 

mixtures. Concentration analysis confirmed that the diets of

appropriate concentrations were administered to the test animals. 

Conclusion: The NOAEL for TCK administered in the diet for 13 weeks under the 

conditions of this study was 200 ppm. This was based on reductions 

in body weight gain in the 630 ppm dosage group and reductions in 

body weight and motor activity, increase in kidney weights, and 

microscopic changes in kidneys and nasal turbinates noted at the 

2000 ppm dosage group. 

Reliability/Data Quality - Repeated-Dose Toxicity

Reliability: 1 - Valid Without Restrictions 

Reliability 

Remarks: 

The study was conducted according to EPA OTS 798.2650, 90-Day Oral 

Toxicity and in compliance with GLP. 

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Key Study Sponsor 

Indicator: 

Reference - Repeated-Dose Toxicity

Reference: Pannock, K.S., 1994. A subchronic (3-Month) Oral 

Toxicity/Neurotoxicity Study of Trichloro Ketone (TCK) in the Rat 

Via Dietary Administration. Final Report. Pharmaco LSR, Inc., 

Toxicology Services North America. Study No.93-4507. May 11, 

1994. 

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 Genetic Toxicity in vitro 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Genetic Toxicity in vitro

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

Reg. No. 395233 (Process-intermediate of BAS 656-PH, DMTA-P), Batch 

ID B1112B01TCK, Purity 88.18 wt. %, CAS No 145556-04-3 

Sponsored 

Chemical Result 

Type: 

Measured 

Method - Genetic Toxicity in vitro

Type of Study: in vitro mammalian chromosome aberration test 

Concentrations: In an initial range-finding cytotoxicity test for the determination 

of the experimental doses, the test substance exhibited a clear 

toxicity after 4 hours exposure. The following doses were tested: 

4-hour exposure, 18-hour sampling time, without S9 mix: 0, 0.31, 

0.63, 1.25, 2.50, 5.00, 10.00, and 20.00 mcg/mL. 

4-hour exposure, 18-hour sampling time, with S9 mix: 0, 0.63, 1.25, 

2.50, 5.00, 10.00, 20.00 and 40.00 mcg/mL. 

The following doses were evaluated: 

Without S9 mix: 0, 2.5, 5, and 10 mcg/mL 

With S9 mix: 0, 5, 10 and 20 mcg/mL 

Year Study 

Performed: 

2009 

Method/Guideline 

Followed: 

OECD 473 

GLP: Yes 

Postive, Negative, 

and Solvent 

Control Substance

(s): 

Vehicle control: 1% (v/v) Dimethylsulfoxide (DMSO) 

Positive control for exposure without metabolic activation (S9 mix): 

500 mcg/mL Ethyl Methanesulfonate (EMS) 

Positive control for exposure with metabolic activation (S9 mix): 

0.5 mcg/mL Cyclophosphamide (CPP) 

Method/Guideline 

and 

Test Condition 

Remarks: 

The experiments were carried out in accordance with the following 

guidelines: 1) OECD 473; 2) Commission Regulation (EC) No 440/2008; 

B.10, and 3) US EPA OPPTS 870.5375, Aug 1998 "In vitro Mammalian 

Chromosome Aberration Test" 

Cell line used: V79 cell line derived form the Chinese hamster. 

Stocks of the V79 cell line (1 mL portions) were maintained at -196 

deg C in liquid nitrogen using 7% (v/v) DMSO in culture medium as a 

cryoprotectant. Each batch used for the cytogenetic experiments was 

checked for mycoplasma contamination, karyotype stability and 

plating efficiency including vital staining. 

Culture media was minimal essential medium with Earle's salts (MEM) 

containing a L-glutamine source supplemented with 10% (v/v) fetal 

calf serum, 1% (v/v) penicillin/streptomycin (10000 IU/10000 mcg/mL) 

and 1% (v/v) amphotericin B (250 mcg/mL). 

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Cells were grown with 5% (v/v) CO2 at 37 deg C and >/= 90% humidity 

and subcultured twice weekly. Cells monolayers were suspended in 

culture medium after dispersion with 0.25% (w/v) trypsin solution. 

The cell cycle of the untreated V79 cells lasted for about 12-14 

hours. 

For preparation of the S9 fraction, at least 5 male Wistar rats 

(Crl:Wl(Han)] received 80 mg/kg bw phenobarbital i.p and betanaphthoflavone orally each on 3 consecutive days. 24 hours after the

last administration, the rats were sacrificed and the S9 fraction of 

the livers prepared and stored frozen. Prior to each experiment, 

fresh S9 mix was prepared (1 part S9 fraction with 9 parts S9 

cofactors). 

All cultures were prepared in duplicate. 100 metaphases per culture 

were evaluated for structural chromosomal aberrations. Aneuploid and 

polyploid cells were recorded separately. Where clearly positive 

findings were seen, the analysis was reduced to 50 metaphases per 

culture. 

The test substance was weighed and topped up with the chosen vehicle 

to achieve the required concentration of the stock solution. To 

achieve a clear solution of the test substance in the vehicle, the 

test substance preparation was shaken thoroughly. The further 

concentrations were diluted from the stock solution. 

Chromosomal aberrations were generally analyzed in the first 

metaphase after they had formed to avoid loss during mitoses or

conversion of the initial aberrations into more complex derivations 

during subsequent cell cycles. Samples were taken at 18 hours (about 

1.5 fold of the normal cell cycle time) 

Exposure time was at 4-hours; recovery time was at 14-hours and 

sampling time was at 18-hours. 

2-3 hours prior to cell harvest, 100 mcL colcemid was added to 

arrest mitosis, and the cells were fixed, stained and mounted. 

Test Results - Genetic Toxicity in vitro

Details on 

Cytogenetic Assay: 

Statistics: The statistical evaluation of the data was carried out using the 

MUCHAN program system (BASF SE). The proportion of metaphases with 

structural aberrations was calculated for each group. A comparison 

of each dose group with the negative control group was carried out 

using Fisher's exact test for the hypothesis of equal 

proportions. This test was Bonferroni-Holm corrected versus the 

dose groups separately for each time and was performed one-sided. 

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Effect : Species Other 

Species 

Strain Other 

Strain 

Metabolic 

Activation 

Genotoxic 

Effect 

Conclusion 

 Mammalian 

Cell Line 

 Chinese 

Hamster 

Lung 

Fibroblasts 

(V79) 

 With Positive Positive 

With 

Metabolic 

Activation 

 Mammalian 

Cell Line 

 Chinese 

Hamster 

Lung 

Fibroblasts 

(V79) 

 Without Positive Positive 

Without 

Metabolic 

Activation 

 

Results Remarks: Clastogenic mode of action: 

In the absence of metabolic activation after 4-hours treatment, a 

statistically significant increase in the number of chromosomally 

damaged cells was observed at 2.5, 5.0 and 10.0 mcg/mL. 

In the presence of metabolic activation, a statistically significant 

increase in the aberration rate at 20.0 mcg/mL was observed. 

All statistically significant values clearly exceeded the historical 

negative control data range. 

Aneugenic mode of action: 

No increase in the number of cells with changes in the number of 

chromosomes was demonstrated either without S mix or after the 

addition of a metabolizing system. 

The vehicle controls gave frequencies of aberrations within the 

range expected for the V79 cell line. Both positive controls, i.e. 

EMS and cyclophosphamide, led to the expected increase in the number 

of cells containing structural chromosomal aberrations. 

On the basis of the results, the test substance caused a 

statistically significant and biologically relevant increase in the 

number of structurally aberrant metaphases including and excluding 

gaps either without S9 mix or after adding a metabolizing system. 

Due to the clear positive findings in the 1st Experiment a 2nd 

Experiment was not carried out to corroborate findings. No increase 

in the frequency of cells containing numerical chromosome 

aberrations was demonstrated. 

Conclusion: Under the experimental conditions, Reg. No. 395233 (Processintermediate of BAS 656-PH, DMTA-P) is considered to have a 

chromosome-damaging (clastogenic) effect under in vitro conditions 

in V79 cells in the absence and the presence of metabolic 

activation. 

Reliability/Data Quality - Genetic Toxicity in vitro

Reliability: 1 - Valid Without Restrictions 

Reliability 

Remarks: 

Well-documented study conducted under GLP and according to 

acceptable guidelines. 

Key Study Sponsor 

Indicator: 

Key 

Reference - Genetic Toxicity in vitro

Reference: Schulz, M., and Landsiedel, R. 2009. Report: Reg. no. 395233 

(Process-intermediate of BAS 656-PH, DMTA-P) In Vitro Chromosome 

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Aberration Assay in V79 cells. BASF DocID 2009/1103581. Experimental 

Toxicology and Ecology BASF SE 67056 Ludwigshafen, Germany. Project 

No.: 32M0716/084315. 

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 Genetic Toxicity in vitro 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Genetic Toxicity in vitro

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

The test substance was Trichlorinated Ketone, 96.8% purity, Lot# 

5018-80-2, Received on 01/27/89 as a clear colorless solution, 

stored at room temperature in the dark. 

Sponsored 

Chemical Result 

Type: 

Method - Genetic Toxicity in vitro

Type of Study: Bacterial reverse mutation assay 

Concentrations: 66.6, 99.9, 333, 666, 999, 3330 ug/L 

Year Study 

Performed: 

1989 

Method/Guideline 

Followed: 

GLP: Yes 

Postive, Negative, 

and Solvent 

Control Substance

(s): 

Triplicate negative (solvent) controls were run for each indicator 

strain, with and without metabolic activation. Positive control 

materials which are known to be mutagenic to specific strains were 

also run in the absence of S9 with its particular indicator strain. 

In order to test the efficacy of the S9 mix, 2-aminoanthracene was 

used for the metabolic activation positive controls. 

Method/Guideline 

and 

Test Condition 

Remarks: 

This study was conducted following Hazelton Laboratories of America 

Protocol 401, Edition 15. The procedure was based on the direct 

plate incorporation method published by Ames et al., 1975. 

In this bacterial reverse mutation assay (Ames), the following 

indicator 

microorganisms were used: Salmonella typhimurium strains TA1535, 

TA1537, TA1538, TA98, and TA100. All the above strains were 

histidine auxotrophs (his-)and in addition carried a (rfa-) 

mutation which enhanced their sensitivity to some mutagenic agents. 

Additionally, the R factor pKM101 in TA98 and TA100 is believed to 

lead to more mutations for a given dose of mutagen.

Stock culture plates were maintained at 5 +/- 5 deg C on minimal 

media plates. New stock culture plates were made when necessary 

from frozen master cultures or from plated single isolates checked 

for their genotypic characteristics. Inocula from stock culture 

were grown overnight at 37 +/- 2 deg C for use in 

mutagenicity testing. 

The indicator strains were exposed to the test material in the 

presence and 

absence of metabolic activation (S9 mix). The S9 microsomal 

fraction was prepared according to Ames et al., 1975. Specifically, 

supernatant from Sprague-Dawley adult male rat liver centrifuged at 

9000 g was purchased 

commercially. THe S9 mix was prepared just prior to its use in the 

assay. 

Based on a range finding study, the following six doses were 

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selected: 

66.6, 99.9, 333, 666, 999, and 3330 ug test substance/L. Each 

dosage was plated in triplicate. In addition, triplicate negative 

(solvent) controls 

were run for each indicator strain, with and without metabolic 

activation. 

Positive control materials which are known to be mutagenic to 

specific 

strains were also run in the absence of S9 with its particular 

indicator 

strain. In order to test the efficacy of the S9 mix, 2-

aminoanthracene was 

used for the metabolic activation positive controls. 

Dimethylsulfoxide (DMSO) was used as the vehicle for the test 

substance to form a solution at 200.44 mg/mL. This solution was 

used to make the necessary dilutions. 

The number of his+ revertant colonies were counted either manually 

or using a BioTran II automated colony counter. The criteria used 

to determine positive mutagenic effects were based on a historical 

database. 

Most data sets were evaluated using the following criteria: 

Strains TA1535, TA1537, TA1538: 

Data sets will be evaluated as positive if a dose response exists 

over a 

minimum of three test concentrations and the increase is equal to

or 

greater than three times the solvent control value at the peak of 

the dose 

response. The solvent control value should be within the normal 

range for 

evaluating the results. 

Strains TA98, TA100 

Data sets will be evaluated as positive if a dose response exists 

over a 

minimum of three test concentrations and the increase in revertants 

achieves a doubling of the solvent control value at the peak of the 

dose response. The solvent control value should be within the 

normal range for evaluating the results. 

Test Results - Genetic Toxicity in vitro

Details on 

Cytogenetic Assay: 

Statistics: 

Effect : Species Other 

Species 

Strain Other 

Strain 

Metabolic 

Activation 

Genotoxic 

Effect 

Conclusion 

 Bacteria S. 

typhimurium 

TA 100 

 With Positive 

 Bacteria S. 

typhimurium 

TA 1535 

 With and 

Without 

Negative 

 Bacteria S. 

typhimurium 

TA 1537 

 With and 

Without 

Negative 

 Bacteria S. 

typhimurium 

TA 1538 

 With and 

Without 

Negative 

 Bacteria S. 

typhimurium 

TA 98 

 With and 

Without 

Negative 

 Bacteria S. 

typhimurium 

TA 100 

 Without Negative 

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Results Remarks: The mean number of revertants per plate in relation to the solvent 

controls was the metric used in evaluating the mutagenicity of the 

test substance. 

The results of the assay indicate that under the conditions of this 

study, the 

test substance did cause a positive increase in the number of TA100 

revertants per plate (4.7-fold) only in the presence of the S9 mix. 

Positive increases were not seen for any other indicator strains 

under any conditions. 

Microsomes: Rat Liver 

 TA100 

Dose/Plate(ug/L) Mean S.D. 

Vehicle Control 91 3 

Test Article 

66.6 154 4 

99.9 168 33 

333 294 22 

666 432 53 

999 299 28 

3330 0 0 

Positive Control 234 15 

Conclusion: The test substance is mutagenic to the TA100 strain in the presence 

of the S9 microsomal fraction. All other strains were negative. 

Reliability/Data Quality - Genetic Toxicity in vitro

Reliability: 1 - Valid Without Restrictions 

Reliability 

Remarks: 

Performed in accordance with accepted guidelines. 

Key Study Sponsor 

Indicator: 

Reference - Genetic Toxicity in vitro

Reference: Lawlor, T.E., 1989. Mutagenicity Test On Trichlorinated Ketone 

96.8% In the Ames Salmonella/Microsome Reverse Mutation Assay. 

Revised Final Report. May 31, 1989. Hazelton Laboratories America, 

Inc. 5516 Nicholson Lane, Kensington, MD 20895. HLA Study No.: 

10716-0-401. Submitted To: Sandoz Crop Protection Corp. 1300 East 

Touhy Ave., Des Plaines, IL 60018. 

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 Reproductive Toxicity 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Reproductive Toxicity

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

Trichloro Ketone, purity 86.0%, Lot No. B-1190. 

Sponsored 

Chemical Result 

Type: 

Method - Reproductive Toxicity

Route of 

Administration: 

Oral 

Type of Exposure: In Food 

Species: Rat 

Mammalian Strain: Sprague-Dawley 

Gender: Both M/F 

Number of Animals 

per Dose: 

30 

Dose: 200, 630, and 2000 ppm (Males: 21.1, 66.4, 211 mg/kg bw/day, 

Females: 23.1,72.5, 231 mg/kg bw/day) 

Year Study 

Performed: 

1994 

Method/Guideline 

Followed: 

GLP: Yes 

Exposure Period: 90 Days 

Frequency of 

Treatment: 

Post-Exposure 

Period: 

Method/Guideline 

and 

Test Condition 

Remarks: 

This study was designed to follow the Toxic Substances Control Act

(TSCA): Health Effects Test Guidelines; published by the Office of 

the Toxic Substances; Office of Pesticides and Toxic Substances, 

United States Environmental Protection Agency, for a subchronic 

oral toxicity study, Section 798.2650; published September 27, 

1985 and amended on May 20, 1987, December 6, 1988 and May 1, 

1989. In addition, this study was conducted in compliance with 

Part 792 of 40 CFR (EPA Good Laboratory Practices - TSCA). 

This is a 90-day (13 wks) study to determine a NOAEL for 

subchronic oral 

toxicity and neurotoxicity in rats. Data from examinations of 

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reproductive 

organs and tissues are summarized here. 

There was a 21 day acclimation period, during which time all test 

animals 

were inspected by a veterinarian. 140 total animals (70 of each 

sex) were 

selected as suitable for the study. The mean weight for males and 

females with ranges in grams was 218.3 (187.2-272.7) and 173.8 

(149.8-205.1) respectively. Test animals were assigned to dosage 

groups by a computer program so that mean weights were comparable 

between exposure groups. Each rat was identified with an ear tag 

bearing its serial number. 

Test animals were provided water and Certified Rodent Chow No.5002 

ad libitum with fresh food being provided twice weekly. Animals 

were housed in pairs (same sex) in stainless steel wire mesh cages 

during the acclimation period and individually housed thereafter. 

The testing laboratory was fully accredited by the American 

Association for Accreditation of Laboratory Animal Care at the 

time of the study. 

Test conditions: There was a photoperiod of 12 hours of light and 

12 hours of dark per day. Temperature was monitored and recorded 

twice daily; humidity was 

monitored and recorded once daily. 

Three exposure groups were run at the following doses: 200, 630, 

and 2000 ppm (Males: 21.07, 66.38, 210.7 mg/kg bw/day, Females: 

23.12,72.49, 231.2 mg/kg bw/day) with 15 males and females in each 

group. In addition, a control was run (15 males, 15 females) with 

administration of regular diet only, and a positive control (10 

males, 10 females) acrylamide exposure. The test substance was

administered orally via the diet and the positive control was 

administered via gastric intubation with distilled water as the 

vehicle at dose volume of 5 mL/kg/dose. Analytical monitoring was 

performed to determine the stability, homogeneity, and 

concentration of the test substance with carriers under the 

conditions of this experiment. 

Observations of mortality and gross signs of toxicologic or 

pharmacologic effects were made twice daily. In addition, detailed 

physical examination for signs of local or systemic toxicity, 

pharmacologic effects, and palpatation 

for tissue masses were made during the pretest period and weekly 

thereafter. Determinations of body weight were made during the 

pretest period and then weekly therafter as well. Food consumption 

was monitored during the pretest period and twice weekly 

thereafter. The test substance intake was based on the food 

consumption and based on the nominal test concentrations. 

Blood was collected from 10 animals per sex per group (excluding 

the positive control) after an overnight fasting period at the 

beginning of the study and at termination from the same animals 

when feasible. The blood was analyzed for hematologic parameters 

and clinical chemistry. 

The locomotor activity and functional observational battery of 10 

animals per sex per group was recorded pretest and during weeks 5, 

9, and 13 during 60 minute sessions. 

All surviving animals were sacrificed and subjected to a complete 

gross 

postmortem examination. Five animals per sex per group in the 

control and high-dose groups and 10 animals per sex per group from 

the positive control were selected for neuropathological 

examinations. Organ weight, body weight, and organ/brain weight 

ratios were calculated for the following tissues: 

adrenals, brain, kidneys, testes with epididymides, liver and 

ovaries. 

In addition, histopathological examinations were carried out on 

the 

following tissues of control and 2000 ppm animals (10 

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animals/sex/group): 

adrenals, aorta (thoracic), bone (sternum, femur with articular 

surface), 

bone marrow (sternum, femur), brain (medulla/pons, cerebrum and 

cerebellum), epididymides, esophagus, eyes with optic nerve, 

heart, 

intestine, cecum, colon, duodenum, ileum, jejunum, rectum, 

kidneys, 

lacrimal gland, liver (2 lobes), lungs (with mainstem bronchi), 

lymph node 

(mesenteric), mammary gland, nasopharyngeal tissue (nasal 

turbinates), 

nerve (sciatic), ovaries, pancreas, pituitary, prostate, salivary 

gland 

(submandibular), seminal vesicles, skeletal muscle (biceps 

femoris), skin, 

spinal cord (cervical, thoracic, lumbar), spleen, stomach, testes,

thymus, 

thyroid/parathyroids, trachea, urinary bladder, uterus (body/horns 

with 

cervix), zymbals glands, tissue lesions/masses (including a 

section of 

normal appearing portion of the same tissue) 

and at 5 animals/sex/group: 

brain (forebrain, cerebral cortex, hippocampus, basal ganglia, 

midbrain,

cerebellum, midbrain, cerebellum and pons, medulla), cervical 

thoracic and 

lumbar cord (cross and longitudinal sections), sciatic tibial and 

sural nerves 

(cross and longitudinal sections) 

The concentrations were reported in ppm. A standard food intake 

factor of 

0.023 and 0.020 was used for males and females, respectively. The 

reported sex-specific average body weights (Males: 0.2183 kg, 

Females: 0.1738 kg) at initiation of treatment were used in the 

calculations. The following equation was used in the conversion: 

Males 

(1 animal/0.2183 kg) * (X mg TS/kg food) * (0.023 kg food/day) = Y 

mg/kg

bw/day 

Females 

(1 animal/0.1738 kg) * (X mg TS/kg food) * (0.020 kg food/day) = Y

mg/kg

bw/day 

Source: 

U.S. EPA. Recommendations for and Documentation of Biological 

Values for Use in Risk Assessment. U.S. Environmental Protection 

Agency, Washington, D.C., EPA/600/6-87/008 (NTIS PB88179874), 

1988. 

Pre-Mating 

Exposure / Males: 

Pre-Mating 

Exposure / 

Females: 

Test Results - Reproductive Toxicity

Concentration 

(LOAEL/ LOAEC/ 

NOAEL/ NOAEC) :

LOAEL/ 

LOAEC/ 

NOAEL/ 

NOAEC 

Population Value 

Description 

Value/Lower 

Concentration 

Upper 

Concentration 

Units

 

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Results: The temperature range during the study was 68-78 deg F (20-26 deg 

C) and the relative humidity was 32-74%. 

Dietary analysis confirmed that the mixing procedure produced 

homogeneous mixtures. Concentration analysis confirmed that the 

diets of appropriate concentrations were administered to the test 

animals. 

Results of the following are reported in the endpoint entry, 

Repeat Dose Toxicity for this test substance: Mortality, Physical 

Examinations, Ophthalmoscopic Examinations, Body Weights, Food 

Consumption & Test Substance Intake, Motor Activity, Functional 

Observational Battery, Hematology, and Clinical Chemistry. 

Results for Organ Weight and Pathology are summarized below: 

Terminal Organ and Body Weights, Organ/Body Weight, and 

Organ/Brain 

Weight Ratios 

Increases in mean kidney weight and the mean kidney/body weight 

ratio occurred in the 2000 ppm dosage group males. All other organ 

weights, both absolute and relative to terminal body weights for 

animals in the TCK-treated groups were either comparable to 

control data or within the range of normal variability. 

Pathology 

No macroscopic treatment related findings at any dosage group. 

Microscopic findings considered to be related to administration of 

the test 

substance occurred in the kidneys and nasoturbinal tissues in the 

high dose group. 

Results Remarks: 

Conclusion: There were no gross or histopathologial effects on any of of the 

reproductive organs examined in this study, at a dose level up to 

and including 2000 ppm (ca. 211 mg/kg bw/day in males and 231 

mg/kg bw/day in females). 

Reliability/Data Quality - Reproductive Toxicity

Reliability: 1 - Valid Without Restrictions 

Reliability 

Remarks: 

The study was conducted according to EPA OTS 798.2650, 90-Day Oral 

Toxicity and in compliance with GLP. 

Key Study Sponsor 

Indicator: 

Reference - Reproductive Toxicity

Reference: Pannock, K.S., 1994. A subchronic (3-Month) Oral 

Toxicity/Neurotoxicity Study of Trichloro Ketone (TCK) in the Rat 

Via Dietary Administration. Final Report. Pharmaco LSR, Inc., 

Toxicology Services North America. Study No.93-4507. May 11, 

1994. 

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 Developmental Toxicity/Teratogenicity 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Developmental Toxicity/Teratogenicity

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

Trichlorinated ketone, (TCK, Lot B-1190, purity 86.0%), a brown 

liquid. The test substance was stored at room temperature. 

Sponsored 

Chemical Result 

Type: 

Method - Developmental Toxicity/Teratogenicity

Route of 

Administration: 

Oral 

Type of Exposure: Gavage 

Species: Rabbit 

Mammalian Strain: New Zealand White 

Gender: Female 

Number of Animals 

per Dose: 

20 

Dose: 25, 50, 100 mg/kg/d 

Year Study 

Performed: 

1993 

Method/Guideline 

Followed: 

GLP: Yes 

Exposure Period: 

Frequency of 

Treatment: 

daily 

Post-Exposure 

Period: 

10 Days 

Method/Guideline 

and 

Test Condition 

Remarks: 

This study was conducted on the basis of the requirements of the 

U.S. Environmental Protection Agency under the Toxic Substances 

Control Act 

Test Guidelines - Health Effects Testing Guidelines - 798.4900. 

This purpose of this study was to evaluate the developmental 

toxicity of the 

test substance when administered orally via a stomach tube to 20 

presumed pregnant New Zealand White Rabbits. The endpoints were 

both a maternal NOAEL and a fetal development NOAEL. 

Each female rabbit was acclimated for approximately one week. After 

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this 

time, they were randomly assigned to an exposure group and were 

individually identified with an ear tag. Female rabbits were 

artificially 

inseminated to induce pregnancy. The test substance was 

administered 

on days 6-18 of presumed gestation at the following doses: 0 (corn 

oil 

vehicle control), 25, 50, and 100 mg/kg/d. The dosage volume was 

1mL/kg and was adjusted daily based on the weight of the animal. 

Observations of viability were made at least twice daily. Clinical 

observations, abortions, premature deliveries, and deaths were 

recorded 

immediately before and approximately one hour after each intubation 

(days 

6-18 of gestation). These observations were also made during the 

postintubation period (days 19-29 of gestation) once daily. Body 

weights 

were recorded once weekly before insemination, on day 0, and on 

days 6-29 of presumed gestation. 

Female rabbits were housed individually in units of 6 or 8 

stainless-steel 

cages. The cages were changed approximately every other week. The 

study room was supplied with at least 10 air changes per hour of 

100% fresh air. During acclimation, each rabbit was given 

approximately 150 g of Certified Rabbit Chow #5322 daily. Beginning 

on day 0, each rabbit was given approximately 180 g daily. Water 

was available ad libitum. 

The targeted room temperature range was between 61-72 deg C and the 

targeted relative humidity range was between 40-60%. These test 

conditions were continuosly monitored and maintained. A photoperiod

of 

12 hours light and 12 hours of dark was used. 

All surviving rabbits were sacrificed by intravenous administration 

of 

Beuthanasia-D Special euthanasia solution on day 29 of presumed 

gestation. The rabbits underwent gross necropsy and the thoracic 

and 

abdominal cavities of each rabbit were examined for gross lesions. 

The 

number of corpora lutea in each ovary, the number and distribution 

of 

implantations, early and late resorptions, and live and dead 

fetuses were all 

recorded. Each fetus was weighed, sexed, and examined for gross 

external, soft tissues, and skeletal abnormalities.

Test Results - Developmental Toxicity/Teratogenicity

Concentration 

(LOAEL/ LOAEC/ 

NOAEL/ NOAEC) :

LOAEL/ 

LOAEC/ 

NOAEL/ 

NOAEC 

Population Value 

Description 

Value/Lower 

Concentration 

Upper 

Concentration 

Units 

NOAEL Female 

(Maternal) 

= 50 mg/kg 

bw/day 

NOAEL Fetal = 100 mg/kg 

bw/day 

 

Results Remarks: One doe of the high dose group aborted and was found dead on day 27 

of 

gestation. The death, as well as dried and absent feces and 

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multiple

gastric erosions, were considered effects of the test substance. No 

premature deliveries, deaths, or other abortions occurred during 

the study. 

Body Weight 

The high dose group experienced overall weight loss during the 

entire 

dosage period; significant weight loss (P= 0.01) occurred within 

the 

dosage period on days 15-19. Postexposure body weight increased on 

gestation days 19-29. 

Feed Consumption 

Absolute (g/day) and relative (g/kg/day) feed consumption values 

both 

decreased for the entire dosage period in the high exposure group. 

Postexposure, consumption were slightly increased. 

Maternal Reproductive Effects 

No treatment related effects were observed on the following 

parameters: litter 

averages for corpora lutea, implantations, litter sizes, live 

fetuses, 

resorptions, percent resorbed conceptuses, percent male fetuses and 

fetal 

body weights, and the number of does with any resorptions or does 

with 

viable fetuses. No does had a litter of only resorbed conceptuses, 

and 

there were no dead fetuses. 

Fetal Developmental Effects 

No fetal gross external, soft tissue or skeletal malformations or 

variations 

were observed. 

Conclusion: The maternal NOAEL was 50 mg/kg/d based upon the following effects 

at 100 mg/kg/d: weight loss and reduced feed consumption (and in 

one doe, absent or dried feces, gastric erosions, abortion and 

death). The developmental NOAEL is 100 mg/kg/d, as the abortion was 

a maternal effect and no other adverse effects of this dose were 

seen on embryo-fetal viability, body weights, or morphology. 

Thus, Trichlorinated ketone should not be classified as a 

developmental 

toxicant because it did not selectively affect the offspring of 

pregnant 

rabbits, even at a dosage that caused abortion and death in one 

doe. 

Reliability/Data Quality - Developmental Toxicity/Teratogenicity

Reliability: 1 - Valid Without Restrictions 

Reliability 

Remarks: 

This study was conducted in accordance with EPA OTS 798.4900. 

Key Study Sponsor 

Indicator: 

Reference - Developmental Toxicity/Teratogenicity

Reference: Martin, Terry, 1993. Developmental Toxicity (Embryo-Fetal Toxicity 

and Teratogenic Potential) Study of Trichlorinated Ketone (TCK) 

Administered Orally Via Stomach Tube to New Zealand White Rabbits. 

December 14, 1993. Argus Research Laboratories, Inc., 905 Sheehy 

Drive, Bldg. A, Horsham, PA 19044-1297. Laboratory Project ID: 

Protocol Number: 1819-006. 

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 Developmental Toxicity/Teratogenicity 

CAS Number : 145556-04-3

Sponsored 

Chemical Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance - Developmental Toxicity/Teratogenicity

Test Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance 

Comments: 

Trichlorinated ketone (TCK, Lot B-1190, purity 86.0%), a brown 

liquid, 

stored at room temperature. 

Sponsored 

Chemical Result 

Type: 

Method - Developmental Toxicity/Teratogenicity

Route of 

Administration: 

Oral 

Type of Exposure: Gavage 

Species: Rat 

Mammalian Strain: Other 

Other Strain: Crl:CDBR VAF/plus 

Gender: Female 

Number of Animals 

per Dose: 

25 

Dose: 125, 250, 500 mg/kg/day 

Year Study 

Performed: 

1993 

Method/Guideline 

Followed: 

GLP: Yes 

Exposure Period: 

Frequency of 

Treatment: 

daily 

Post-Exposure 

Period: 

4 Days 

Method/Guideline 

and 

Test Condition 

Remarks: 

The study was conducted to adhere with the following data 

Requirement: 

U.S. Environmental Protection Agency Toxic Substances Control Act 

Test 

Guidelines - Health Effects Testing Guidelines - 798.4900. 

The purpose of this study was to evaluate the developmental 

toxicity of the 

test substance when administered orally via gavage to 25 presumed 

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pregnant rats per dosage group. The endpoints were both a maternal 

NOAEL and a fetal development NOAEL. 

The study was conducted in two phases. The original study only 

consisted of Phase I. Phase II was added to confirm whether 

unexpected dosage-dependent high mortality incidences in the medium 

and high dosage groups in Phase I were interrelated with effects of 

the test substance or the direct result of intubation accidents and 

to provide sufficient numbers of term-pregnant rats with litters to 

comply with regulatory requirements. Unless otherwise stated, all 

experimental procedures were identical in both phases. 

The rats were fed Certified Rodent Chow #5002 and water, which were 

both available ad libitum. All cages and housing conditions were in 

compliance with the Guide for the Care and Use of Laboratory 

Animals, 

NIH Publication No. 86-23. Each study room was supplied with at 

least 10 

air changes of 100% fresh air per hour. The temperature and 

relative 

humidity were continuously monitored throughout the study. The 

photoperiod was 12 hours light and 12 hours of dark. 

After the acclimation period, 140 virgin females were placed 

individually in 

cages with a breeder male rat. Females were observed for signs of 

mating; once mating had occurred (day-0 of gestation), the females 

were housed individually. Twenty-five females were randomly 

assigned to one of the following dosage groups through a computer 

program and assigned 

identification numbers: vehicle control (corn oil), 125, 250, and 

500 

mg/kg/day.

The test substance was held at room temperature thoughout the 

study. A 

duplicate preparation of the bulk test substance and of each test 

concentration were taken, one at the beginning of the study, and 

another on the last day of dosage. These 5 mL samples were shipped 

at room temperature for analytical verification of concentration. 

In both phases, the test substance was administered via gavage on 

days 6-15 of presumed gestation once daily at approximately the 

same time each day. The dosage volume of 10 mL/kg, was individually 

adjusted based on the individual body weight of each rat. 

In both phases, female rats were observed twice daily throughout 

the study 

for viability, twice during acclimation, and on days 0 and 6 of 

presumed 

gestation for general appearance. Rats found dead or moribund were 

sacrificed and necropsied on the day of death to determine the 

cause. The rats were examined for clinical observations, abortions, 

premature deliveries, and/or deaths before and approximately 60 

minutes after each intubation (days 6-15 of presumed gestation). 

These observations were made once daily during the postintubation 

period of the study (days 16-20 of presumed gestation). Upon 

necropsy, the number of corpus lutea in each ovary, the number and 

distribution of implantations, early and late resorptions, and the 

number of live and dead fetuses were recorded. 

Body weights were recorded twice during acclimation and on days 0 

and 6 

of presumed gestation and daily during the intubation period (days 

6 through 15 of presumed gestation) and postintubation period (days 

16 through 20 of presumed gestation). 

In both phases, all surviving rats were sacrificed by carbon 

dioxide 

asphyxiation on day 20 of presumed gestation and subjected to 

necropsy. 

The thoracic and abdominal cavities of each rat were opened and 

examined for gross lesions, the fetus was removed from the uterus 

and was weighed and examined for sex, gross external abnormalities, 

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and soft tissue or skeletal abnormalities. 

Administration of the test substance in the high dosage group in 

Phase II 

was discontinued on days 8-11 of presumed gestation because the 

high mortality observed in Phase I was duplicated in Phase II. 

Test Results - Developmental Toxicity/Teratogenicity

Concentration 

(LOAEL/ LOAEC/ 

NOAEL/ NOAEC) :

LOAEL/ 

LOAEC/ 

NOAEL/ 

NOAEC 

Population Value 

Description 

Value/Lower 

Concentration 

Upper 

Concentration 

Units 

NOAEL Female 

(Maternal) 

= 125 mg/kg 

bw/day 

NOAEL Fetal = 250 mg/kg 

bw/day 

 

Results Remarks: The room temperature was maintained in the range 70-78 deg F and 

the relative humidity was maintained between 40-70%. There were no 

deviations in the environmental parameters during the study. 

All effects observed in Phase I were more severe than observed in 

Phase 

II. Possible explanations for this are minor differences in the 

technical 

procedures used or in the animal populations. 

Phase I Results 

Intubation accidents resulted in one premature death in the low and 

medium dosage group and 10 deaths in the high dosage group on days 

8-16 of presumed gestation. One moribund animal of the medium 

dosage group was sacrificed on presumed gestation day 13 and also 

showed sings of an intubation accident. All of these deaths were 

considered to be related to the highly irritant effects of TCK. 

Clinical observations attributable to the test substance occurred 

in the medium and high dosage groups and included: urine stained 

abdominal fur (high), excess salivation(high), localized alocepia 

(high), soft or liquid feces (high), red perinasal or perioral 

substance (high), ptosis (high) or emaciation, and finally forelimb 

and axillary lesions (med, high). All necropsy observations were 

considered to be a result of the intubation errors.

Body weight gains were significantly reduced (P=0.01) in all dosage 

groups, with the most severe effects occurring early in the dosage 

period. In the postdosage period, body weights were comparable to 

the control group in the low and medium dosage groups and were 

lower than the control in the high exposure group. 

Absolute (g/day) and relative (g/kg/day) feed consumption were 

significantly (P=0.01) reduced in all dosage groups throughout the 

entire dosage period, this effect was the most severe early in the 

dosage period. 

Phase II Results 

Thirteen rats in the high dosage group died on presumed gestation 

days 9-14 and one medium dose rat had necropsy observations 

consistent with 

an intubation accident. The 13 deaths were judged to be related to 

the 

highly irritating effects of TCK because of the presence of gastric 

lesions in 

9 of the animals. Clinical observations attributable to the test 

substance 

occurred in the medium and high dosage groups and included: urine 

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stained abdominal fur (high), excess salivation (med), localized 

alocepia 

(med, high), red perinasal or perioral substance (high), 

dehydration and 

cold to touch (high), and finally erosions in the fundic mucosa of 

the 

stomach (high). 

Body weight gains were significantly reduced (P=0.01) in the medium 

and high dosage groups during the entire dosage period, with the 

most severe effects occurring early in the dosage period. In the

postdosage period, body weights were comparable to the control 

group in the low and medium dosage groups and lower than the 

control in the high dosage group. 

Absolute (g/day) and relative (g/kg/day) feed consumption were 

significantly decreased (P=0.5 to P=0.01) in the high dosage group 

on days 6-20 of gestation. 

Overall Results 

Significantly reduced live litter sizes were observed in the high 

dosage 

group. Fetal body weights were reduced at the high dose group but 

this 

was significant only in Phase II. Small retardations in fetal 

ossification, 

significant in some structures, occurred in the high dosage group 

as well in 

both phases. 

No gross external, soft tissue or skeletal malformations or gross 

external or 

soft tissue variations attributable to the test substance occurred 

in the 

fetuses in either phase of the study. 

Conclusion: The maternal NOAEL was 125 mg/kg/day, based upon reductions in body 

weight gain or weight losses and reduced absolute and relative feed 

consumption values in the 250 and 500 mg/kg/day dosage groups. The 

developmental NOAEL was 250 mg/kg/day, based on an increase in 

early resorptions, reduced fetal body weights, and delayed fetal 

ossification in the 500 mg/kg/day dosage group. Thus, TCK does not 

selectively effect the offspring of rats. Effects on development 

occurred only at the highest of two maternally toxic doses, 500 

mg/kg/day. 

Reliability/Data Quality - Developmental Toxicity/Teratogenicity

Reliability: 1 - Valid Without Restrictions 

Reliability 

Remarks: 

This study was conducted in accordance with EPA OTS 798.4900. 

Key Study Sponsor 

Indicator: 

Reference - Developmental Toxicity/Teratogenicity

Reference: Martin, Terry, 1993. Developmental Toxicity (Embryo-Fetal Toxicity 

and Teratogenic Potential) Study of Trichlorinated Ketone (TCK) 

Administered Orally Via Gavage to Crl:CDBR VAF/Plus Presumed 

Pregnant Rats. December 14, 1993. Argus Research Laboratories, 

Inc., 905 Sheehy Drive, Bldg A., Horsham, PA 19044-1297. Laboratory 

Project ID: Protocol Number: 1819-007. 

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 Use Information 

CAS Number : 145556-04-3

Sponsored Chemical 

Name : 

3-Pentanone, 1,2,4-trichloro-2-methylTest Substance: (145556-04-3) 3-Pentanone, 1,2,4-trichloro-2-methylTest Substance 

Purity/Composition 

and Other Test 

Substance Comments: 

Reference: 

Description: 

Use Pattern: Trichlorinated ketone is a closed-system intermediate 

used in the manufacture of the herbicide 

dimethenamid. The production volume is between 5 and 

15 million pounds per year; hence TCK is an HPV 

chemical. Processing occurs in closed systems with no 

routine exposure possible except for QC sampling. 

Samples are handled in laboratory settings according 

to a chemical hygiene plan, and using engineering 

controls such as fume hoods. Trichlorinated ketone is 

a relatively non-volatile liquid, so the probability 

of inhalation exposure is quite low and air 

monitoring is not warranted. Dermal exposures that 

might be associated with sampling the materials (and 

waste streams) during the manufacturing process are

prevented through worker training regarding proper 

health and safety procedures, the use of proper 

personal protective equipment (PPE), and engineering 

controls. 

The vast majority of TCK is converted to the desired 

product and the inventory onsite at any one time is

small, i.e., less than 250,000 pounds of TCK in a 

single storage tank. No TCK is present in the final

product. The aqueous waste streams are sent to an 

onsite deep well. There is no organic waste stream 

for TCK. Potential environmental exposures are 

limited to spills onsite, which are handled in 

accordance with recognized emergency response and 

safety procedures to minimize potential exposures. 

The use of secondary containment at the manufacturing 

site further limits environmental release. In 

summary, TCK poses a minimal exposure threat to 

workers or the environment. 

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