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SAR Neutral Organics 12/2007

 

FISH 96-h LC50 

ESTIMATED TOXICITY: 

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

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

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

Log LC50 (mmol/L) = -0.8799 log Kow + 1.6467 

The LC50 is in millimoles per liter (mM/L); N = 327 + 61; and the Coefficient of Determination 

(R2

) = 0.8753. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

 

Maximum Kow: 5.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Fish 96-h LC50

y = -0.8799x + 1.6467

R2

 = 0.8753

n = 327 + 61

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

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

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/L)

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

Page 11 of 52
2. Acetals 

3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

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

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

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log 

Kow 

(M)

F 96-h 

LC50 

(mg/L)

Log 

F 96-h LC50 

(mmol/L) Reference (meas. Kow) Reference (LC50)

112-27-6 Triethylene Glycol 150 -1.2 -1.8 59,900 2.60 DUL

112-27-6 Triethylene Glycol 150 -1.2 -1.8 70,200 2.67 DUL

112-27-6 Triethylene Glycol 150 -1.2 -1.8 77,400 2.71 DUL

111-46-6 2-Hydroxyethyl Ether 106 -1.3 -1.5 75200 2.85 DUL

67-68-5 Dimethyl Sulfoxide 78 -1.4 -1.2 -1.35 34000 2.64 Hansch & Leo, 1985 DUL

111-90-0 2-(2-Ethoxyethoxy)ethanol 134 -0.15 -0.69 -0.54 26,500 2.30 Funasaki et al., 1984 DUL

67-56-1 Methanol 32 -0.76 -0.63 -0.77 29400 2.96 Hansch & Leo, 1985 DUL

110-88-3 s-Trioxane 90 -0.56 -0.56 -0.43 5950 1.82 Hansch et al., 1995 DUL

127-19-5 N,N-Dimethyl acetamide 87 -0.96 -0.49 -0.77 13300 2.18 Hansch & Leo, 1985 CAS - Kennedy, 1986

123-91-1 1,4-Dioxane 88 -0.49 -0.32 -0.27 9850 2.05 Hansch & Leo, 1985 DUL

123-91-1 1,4-Dioxane 88 -0.49 -0.32 -0.27 10800 2.09 Hansch & Leo, 1985 DUL

CBI CBI 116 0 -0.3 431 0.57 P90-____

67-64-1 Acetone 58 -0.21 -0.24 -0.24 10700 2.27 Hansch & Leo, 1985 CAS -Mount & Stephan, 1967

67-64-1 Acetone 58 -0.21 -0.24 -0.24 8120 2.15 Hansch & Leo, 1985 DUL

67-64-1 Acetone 58 -0.21 -0.24 -0.24 7280 2.10 Hansch & Leo, 1985 DUL

67-64-1 Acetone 58 -0.21 -0.24 -0.24 6210 2.03 Hansch & Leo, 1985 DUL

126-33-0 Sulfolane 120 -0.9 -0.24 -0.77 1760 1.17 Hansch & Leo, 1985 Shell, 1984

126-33-0 Sulfolane 120 -0.9 -0.24 -0.77 1930 1.21 Hansch & Leo, 1985 Shell, 1984

109-87-5 Dimethoxymethane 76 -0.43 -0.19 0 6990 1.96 Hansch & Leo, 1985 DUL

75-05-8 Acetonitrile 41 -0.39 -0.15 -0.34 1640 1.60 Hansch & Leo, 1985 DUL

64-17-5 Ethanol 46 -0.24 -0.14 -0.31 15300 2.52 Hansch & Leo, 1985 DUL

64-17-5 Ethanol 46 -0.24 -0.14 -0.31 14200 2.49 Hansch & Leo, 1985 DUL

CBI CBI 128 0.2 0.18 0.05 1470 1.06 P92-____ P92-____

78-93-3 2-Butanone 72 0.26 0.26 0.29 3220 1.65 Hansch & Leo, 1985 DUL

67-63-0 2-Propanol 60 0.07 0.28 0.05 9640 2.21 Hansch & Leo, 1985 DUL

67-63-0 2-Propanol 60 0.07 0.28 0.05 10400 2.24 Hansch & Leo, 1985 DUL

67-63-0 2-Propanol 60 0.07 0.28 0.05 6550 2.04 Hansch & Leo, 1985 DUL

107-12-0 Propionitrile 55 0.14 0.35 0.16 1520 1.44 Hansch & Leo, 1985 DUL

71-23-8 1-Propanol 60 0.29 0.35 0.25 4630 1.89 Hansch & Leo, 1985 DUL

71-23-8 1-Propanol 60 0.29 0.35 0.25 4480 1.87 Hansch & Leo, 1985 DUL

100-70-9 2-Cyanopyridine 104 0.27 0.35 0.45 726 0.84 Sangster, 1994 DUL

111-69-3 1,4-Dicyanobutane 108 -0.42 0.35 -0.32 1930 1.25 Tanii & Hashimoto, 1986 DUL, CAS

111-69-3 1,4-Dicyanobutane 108 -0.42 0.35 -0.32 670 0.79 Tanii & Hashimoto, 1985 CAS

111-69-3 1,4-Dicyanobutane 108 -0.42 0.35 -0.32 720 0.82 Tanii & Hashimoto, 1985 CAS

4412-91-3 3-Furanmethanol 98 0.28 0.45 0.3 508 0.71 Hansch, C. et al. 1995 Veith et al., 1983

CBI CBI 118 -0.4 0.46 7400 1.80 P92-____

1122-54-9 4-Acetylpyridine 121 0.48 0.49 0.48 168 0.14 Hansch & Leo, 1985 DUL

685-91-6 N,N-Diethylacetamide 115 0.26 0.5 0.34 1500 1.12 Hansch & Leo, 1985 DUL

107-41-5 2-Methyl-2,4-pentanediol 118 -0.68 0.58 10700 1.96 DUL

120-07-0 N-Phenyldiethanolamine 181 0.6 0.63 735 0.61 DUL

563-80-4 3-Methyl-2-butanone 86 0.57 0.67 0.84 864 1.00 Hansch et al., 1995 DUL

75-65-0 2-Methyl-2-Propanol 74 0.47 0.73 0.35 6410 1.94 Hansch & Leo, 1985 DUL

55-21-0 Benzamide 121 0.66 0.74 0.64 661 0.74 Hansch & Leo, 1985 DUL

96-22-0 3-Pentanone 86 0.79 0.75 0.99 1540 1.25 Hansch & Leo, 1985 DUL

107-87-9 2-Pentanone 86 0.91 0.75 0.91 1240 1.16 Hansch & Leo, 1985 DUL

693-93-6 4-Methyloxazole 83 0.09 0.76 1390 1.22 DUL

78-83-1 2-Methy-1-propanol 74 0.69 0.77 0.76 1430 1.29 Hansch & Leo, 1985 DUL

78-92-2 (+-)-2-Butanol 74 0.60 0.77 0.61 3670 1.69 Hansch & Leo, 1985 DUL

110-86-1 Pyridine 79 0.65 0.8 0.65 106 0.13 Hansch & Leo, 1985 DUL

Page 12 of 52
110-86-1 Pyridine 79 0.65 0.8 0.65 93.8 0.07 Hansch & Leo, 1985 DUL

3424-93-9 o-Methoxybenzamide 151 0.86 0.82 0.86 120 -0.10 Hansch & Leo, 1985 DUL

71-36-3 1-Butanol 74 0.82 0.84 0.88 1730 1.37 Hansch & Leo, 1985 DUL

2859-67-8 3-(3-Pyridyl)-1-propanol 137 0.22 0.87 0.6 150 0.04 Hansch & Leo, 1985 DUL

109-97-7 Pyrrole 67 0.76 0.88 0.75 210 0.50 Hansch & Leo, 1985 DUL

109-99-9 Tetrahydrofuran 72 0.33 0.94 0.46 2160 1.48 Hansch & Leo, 1985 DUL

60-29-7 Diethyl Ether 74 0.87 1.1 0.89 2560 1.54 Hansch & Leo, 1985 DUL

108-94-1 Cyclohexanone 98 0.81 1.1 0.81 527 0.73 Hansch & Leo, 1985 DUL

108-94-1 Cyclohexanone 98 0.81 1.1 0.81 732 0.87 Hansch & Leo, 1985 DUL

75-97-8 3,3-Dimethyl-2-butanone 100 0.97 1.1 1.20 87 -0.06 Hansch et al., 1995 DUL

932-16-1 2-Acetyl-1-methylpyrrole 123 0.84 1.1 157 0.11 DUL

100-79-8 Solketal 132 0.19 1.1 16700 2.10 DUL

122-99-6 2-Phenoxyethanol 138 1.2 1.1 1.16 344 0.40 Hansch & Leo, 1985 DUL

920-66-1 1,1,1,3,3,3-Hexafluoro-2-propanol 168 1.6 1.1 1.66 244 0.16 Pomona, 1987 DUL

29911-28-2 Dipropylene glycol n-butyl ether 190 0.12 1.1 1.7 840 0.65 Datasheet SIDS

108-10-1 4-Methyl-2-pentanone 100 1.2 1.2 1.31 505 0.70 Tanii & Hashimoto, 1986 DUL

108-10-1 4-Methyl-2-pentanone 100 1.2 1.2 1.31 540 0.73 Tanii & Hashimoto, 1986 DUL

591-78-6 2-Hexanone 100 1.4 1.2 1.38 428 0.63 Hansch & Leo, 1985 DUL

115-20-8 2,2,2-trichloroethanol 149 1.5 1.2 1.4 299 0.30 Hansch, C. et al. 1995 Veith et al., 1983

13909-73-4 2', 3', 4'-Trimethoxyacetophenone 210 1.6 1.2 1.63 172 -0.09 Hansch et al., 1995 DUL

13909-73-4 2', 3', 4'-Trimethoxyacetophenone 210 1.6 1.2 1.63 229 0.04 Hansch et al., 1995 DUL

75-09-2 Dichloromethane 85 1.2 1.3 1.25 330 0.59 Hansch & Leo, 1985 DUL

71-41-0 1-Pentanol 88 1.4 1.3 1.51 472 0.73 Sangster, 1994 DUL

629-40-3 1,6-Dicyanohexane 136 0.63 1.3 0.59 528 0.59 Tanii & Hashimoto, 1985 DUL

126-81-8 5, 5-Dimethyl-1,3-cyclohexanedione 140 0.59 1.3 11500 1.91 DUL

383-63-1 Ethyl trifluoroacetate 142 1.3 1.3 1.18 10000 1.85 Hansch & Leo, 1985 DUL

CBI CBI 248 1.9 1.3 564 0.36 P88-____

108-99-6 3-Picoline 93 1.1 1.35 1.2 144 0.19 Hansch & Leo, 1985 DUL

110-00-9 Furan 68 1.3 1.4 1.34 61 -0.05 Hansch & Leo, 1985 DUL

1634-04-4 tert-Butyl Methyl Ether 88 1.1 1.4 0.94 672 0.88 Hansch et al., 1995 DUL

1634-04-4 tert-Butyl Methyl Ether 88 1.1 1.4 0.94 706 0.90 Hansch et al., 1995 Veith et al., 1983

1634-04-4 tert-Butyl Methyl Ether 88 1.1 1.4 0.94 980 1.05 Hansch et al., 1995 CAS-Wetal, 2001

1634-04-4 tert-Butyl Methyl Ether 88 1.1 1.4 0.94 1057 1.08 Hansch et al., 1995 CAS-Wetal, 2001

108-89-4 4-Picoline 93 1.1 1.4 1.22 403 0.64 Hansch & Leo, 1985 DUL

109-06-8 2-Picoline 93 1.1 1.4 1.11 897 0.98 Hansch & Leo, 1985 DUL

497-37-0 exo-Norborneol 112 1 1.5 228 0.31 DUL

67-66-3 Chloroform 119 2.0 1.5 1.97 70.7 -0.23 Hansch & Leo, 1985 DUL

29553-26-2 2-Methyl-3,3,4,4-tetrafluoro-2-butanol 160 1 1.5 582 0.56 DUL

108-93-0 Cyclohexanol 100 1.3 1.6 1.23 704 0.85 Hansch & Leo, 1985 DUL

928-96-1 cis-3-Hexen-1-ol 100 1.4 1.6 381 0.58 DUL

928-97-2 trans-3-Hexen-1-ol 100 1.4 1.6 271 0.43 DUL

100-61-8 N-Methylaniline 107 1.6 1.6 1.66 100 -0.03 Hansch & Leo, 1985 DUL

5683-33-0 2-Dimethylaminopyridine 122 1.7 1.6 1.65 127 0.02 Yamagami et al., 1990 DUL

22726-00-7 m-Bromobenzamide 200 1.7 1.6 1.65 92.7 -0.33 Hansch et al., 1995 DUL

77-74-7 3-Methyl-3-pentanol 102 1.5 1.7 672 0.82 DUL

110-12-3 5-Methyl-2-hexanone 114 1.8 1.7 1.88 159 0.14 Tanii & Hashimoto, 1986 DUL

110-43-0 2-Heptanone 114 1.9 1.7 1.98 131 0.06 Hansch & Leo, 1985 DUL

98-86-2 Acetophenone 120 1.6 1.7 1.58 162 0.13 Hansch & Leo, 1985 DUL

CBI CBI 172 1.7 1.7 180 0.02 P94-____

107-06-2 1,2-Dichloroethane 99 1.5 1.8 1.48 136 0.14 Hansch & Leo, 1985 DUL

111-27-3 1-Hexanol 102 1.9 1.8 2.03 97.7 -0.02 Hansch & Leo, 1985 DUL

100-71-0 2-Ethylpyridine 107 1.7 1.8 1.69 414 0.59 Hansch & Leo, 1985 DUL

98-95-3 Nitrobenzene 123 1.9 1.8 1.85 119 -0.01 Hansch & Leo, 1985 DUL

459-59-6 4-Fluoro-N-methylaniline 125 2.1 1.8 38.4 -0.51 DUL

108-20-3 Isopropyl Ether 102 1.5 1.9 1.52 786 0.89 Funasaki et al., 1985 DUL

20662-84-4 2,4,5-Trimethyloxazole 111 2.2 1.9 448 0.61 DUL

71-43-2 Benzene 78 2.1 2.0 2.13 12.6 -0.79 Hansch & Leo, 1985 DUL

71-43-2 Benzene 78 2.1 2.0 2.13 24.6 -0.50 Hansch & Leo, 1985 DUL

71-43-2 Benzene 78 2.1 2.0 2.13 5.3 -1.17 Hansch & Leo, 1985 CAS - ETFS

71-43-2 Benzene 78 2.1 2.0 2.13 22 -0.55 Hansch & Leo, 1985 CAS - ETFS

71-43-2 Benzene 78 2.1 2.0 2.13 33 -0.37 Hansch & Leo, 1985 CAS - ETFS

18368-63-3 6-Chloro-2-picoline 128 1.9 2 232 0.26 DUL

350-46-9 1-Fluoro-4-nitrobenzene 141 2 2 1.8 28.4 -0.70 Hansch & Leo, 1985 DUL

761-65-9 N,N-Dibutylformamide 157 2.1 2 89.3 -0.25 DUL

14548-46-0 4-Benzoylpyridine 183 2 2 1.98 103 -0.25 Hansch & Leo, 1985 DUL

79-00-5 1,1,2-Trichloroethane 133 2.1 2.0 1.89 81.6 -0.21 Pomona, 1987 DUL

600-36-2 2,4-Dimethyl-3-pentanol 116 1.9 2.1 163 0.15 DUL

529-19-1 o-Tolunitrile 117 2.2 2.1 2.2 44.7 -0.42 Pomona, 1987 DUL

110-93-0 6-Methyl-5-hepten-2-one 126 1.8 2.1 85.7 -0.17 DUL

91-22-5 Quinoline 129 2.0 2.1 2.03 77.8 -0.22 Hansch & Leo, 1985 DUL

552-41-0 2'-hydroxy-4'-methoxyacetophenone 166 2 2.1 2 54.9 -0.48 BioByte, 1995 Veith et al., 1983

6001-64-5 1,1,1-Trichloro-2-methyl-2-propanol Hydrate 177 2 2.1 2.03 135 -0.12 Hansch & Leo, 1985 DUL

5465-65-6 4'-Chloro-3'-nitroacetophenone 200 2 2.1 5.5 -1.56 DUL

945-51-7 Phenyl Sulfoxide 202 2.1 2.1 2.06 87.3 -0.36 Hansch & Leo, 1985 DUL

Page 13 of 52
121-69-7 N,N-Dimethylaniline 121 2.3 2.2 2.31 78.2 -0.19 Hansch & Leo, 1985 DUL

121-69-7 N,N-Dimethylaniline 121 2.3 2.2 2.31 52.6 -0.36 Hansch & Leo, 1985 DUL

106-94-5 1-Bromopropane 123 2.1 2.2 2.1 67.3 -0.26 Hansch & Leo, 1985 DUL

111-13-7 2-Octanone 128 2.4 2.2 2.37 36 -0.55 Tanii & Hashimoto, 1986 DUL

95-16-9 Benzothiazole 135 2.2 2.2 1.99 64 -0.32 Brown & Lee, 1992 CAS

150-78-7 p-Dimethoxybenzene 138 2.2 2.2 2.04 117 -0.07 Dunn et al., 1983 DUL

79-34-5 1,1,2,2-Tetrachloroethane 168 2.6 2.2 2.39 20.3 -0.92 Hansch & Leo, 1985 DUL

25322-20-7 Tetrachloroethane 168 2.6 2.2 2.4 13.5 -1.09 Hansch, C. et al. 1995 Veith et al., 1983

91-88-3 2-(N-Ethyl-m-toluidino)ethanol 179 2.4 2.2 52.9 -0.53 DUL

621-08-9 Benzyl Sulfoxide 230 2 2.2 1.99 80.1 -0.46 Hansch et al., 1995 DUL

78-87-5 1,2-Dichloropropane 113 2.0 2.3 1.98 127 0.05 Sangster, 1994 DUL

142-28-9 1,3-Dichloropropane 113 1.7 2.3 2 94.2 -0.08 Hansch & Leo, 1985 DUL

142-28-9 1,3-Dichloropropane 113 1.7 2.3 2 131 0.06 Hansch & Leo, 1985 DUL

111-70-6 1-Heptanol 116 2.4 2.3 2.62 34.5 -0.53 Sangster, 1994 DUL

134-62-3 N,N-Diethyl-m-toluamide 191 2.2 2.3 2.18 110 -0.24 Sangster, 1993 DUL

1717-00-6 1,1-Dichloro-1-fluoro ethane 117 2 2.4 150 0.11 FYI-695

CBI CBI 117 2 2.4 20 -0.77 P88-____

104-90-5 5-Ethyl-2-methylpyridine (2-picoline, 5-ethyl) 121 2.5 2.4 81.1 -0.17 DUL, CAS

104-90-5 5-Ethyl-2-methylpyridine 121 2.5 2.4 70 -0.24 CAS

99-08-1 m-Nitrotoluene 137 2.4 2.4 2.45 25.6 -0.73 Hansch & Leo, 1985 DUL

56-23-5 Carbon Tetrachloride 154 2.9 2.4 2.83 41.4 -0.57 Hansch & Leo, 1985 DUL

4916-57-8 1,2-Bis(4-pyridyl)ethane 184 1.6 2.4 151 -0.09 DUL

108-88-3 Toluene 92 2.6 2.5 2.73 36.2 -0.41 Hansch & Leo, 1985 DUL

108-88-3 Toluene 92 2.6 2.5 2.73 31.7 -0.46 Hansch & Leo, 1985 DUL

108-88-3 Toluene 92 2.6 2.5 2.73 17.5 -0.72 Hansch & Leo, 1985 CAS - ETFS

108-88-3 Toluene 92 2.6 2.5 2.73 38.1 -0.38 Hansch & Leo, 1985 CAS - ETFS

625-86-5 2,5-Dimethylfuran 96 2.3 2.5 2.24 71.1 -0.13 Hansch et al., 1995 DUL

271-89-6 2,3-Benzofuran 118 2.7 2.5 2.67 14 -0.93 Hansch & Leo, 1985 DUL

496-16-2 2,3-Dihydrobenzofuran 120 2 2.5 2.14 81.7 -0.17 Hansch & Leo, 1985 DUL

79-01-6 1,1,2-trichloroethylene 131 2.6 2.5 2.4 44.1 -0.47 Hansch, C. et al., 1995 Veith et al., 1983

589-09-3 N-Allylaniline 133 2.2 2.5 35.9 -0.57 DUL

96-18-4 1,2,3-Trichloropropane 147 2 2.5 2.27 66.5 -0.34 Chem Inspect Test Inst. 1992DUL

5395-75-5 3,6-Dithiaoctane 150 2.5 2.5 60.2 -0.40 DUL

88-73-3 1-Chloro-2-nitrobenzene 158 2.4 2.5 2.2 29.6 -0.73 Hansch & Leo, 1985 DUL

121-73-3 1-Chloro-2-nitrobenzene 158 2.6 2.5 2.46 18.8 -0.92 Hansch et al., 1995 DUL

368-77-4 a,a,a-Trifluoro-m-tolunitrile 171 2.5 2.5 47.7 -0.55 DUL

447-60-9 a,a,a-Trifluoro-o-tolunitile 171 2.5 2.5 42.2 -0.61 DUL

CBI CBI 530 2.7 2.5 206 -0.41 P98-____

108-90-7 Chlorobenzene 113 2.9 2.6 2.84 16.9 -0.83 Sangster, 1994 DUL

108-90-7 Chlorobenzene 113 2.9 2.6 2.84 4.5 -1.40 Sangster, 1994 CAS-Bailey et al., 1985

108-90-7 Chlorobenzene 113 2.9 2.6 2.84 7.4 -1.18 Sangster, 1994 CAS-Bailey et al., 1985

83-34-1 3-Methyindole 131 2.2 2.6 2.60 8.84 -1.17 Hansch & Leo, 1985 DUL

700-58-3 2-Adamantanone 150 1.5 2.6 60.8 -0.39 DUL

939-23-1 4-Phenylpyridine 155 2.5 2.6 2.59 16.1 -0.98 Hansch & Leo, 1985 DUL

95-52-3 2-Fluorotoluene 110 2.8 2.7 19.3 -0.76 DUL

95-52-3 2-Fluorotoluene 110 2.8 2.7 19.6 -0.75 DUL

15045-43-9 2, 2, 5, 5-Tetramethyltetrahydrofuran 128 2.1 2.7 2.06 168 0.12 Hansch et al., 1995 DUL

104-76-7 2-Ethylhexanol 130 2.8 2.7 28.2 -0.66 DUL

104-76-7 2-Ethylhexanol 130 2.8 2.7 17.1 -0.88 CAS-SIDS

104-76-7 2-Ethylhexanol 130 2.8 2.7 28 -0.67 CAS-SIDS

104-76-7 2-Ethylhexanol 130 2.8 2.7 29.6 -0.64 CAS-SIDS

104-76-7 2-Ethylhexanol 130 2.8 2.7 34 -0.58 CAS-SIDS

71-55-6 1,1,1-Trichloroethane 133 2.5 2.7 2.49 52.9 -0.40 Hansch & Leo, 1985 DUL

71-55-6 1,1,1-Trichloroethane 133 2.5 2.7 2.49 42.3 -0.50 Hansch & Leo, 1985 DUL

99-97-8 N,N-Dimethyl-p-toluidine 135 2.8 2.7 2.81 52 -0.41 Sangster, 1993 DUL

99-97-8 N,N-Dimethyl-p-toluidine 135 2.8 2.7 2.81 46 -0.47 Sangster, 1993 DUL

102-27-2 N-Ethyl-m-toluidine 135 2.7 2.7 49.5 -0.44 DUL

109-65-9 1-Bromobutane 137 2.7 2.7 2.75 36.7 -0.57 Hansch & Leo, 1985 DUL

502-56-7 5-Nonanone 142 3 2.7 31 -0.66 DUL

821-55-6 2-Nonanone 142 3 2.7 3.14 15.2 -0.97 Hansch et al., 1995 DUL

5673-07-4 2,6-Dimethoxytoluene 152 2.9 2.7 2.87 20.2 -0.88 Nakagawa et al., 1992 DUL

6575-09-3 2-Chloro-6-methylbenzonitrile 152 2.8 2.7 15.1 -1.00 DUL

110-56-5 1,4-Dichlorobutane 127 2.2 2.8 51.6 -0.39 DUL

111-87-5 n-Octanol 130 2.9 2.8 3 13.5 -0.98 Hansch et al., 1995 Broderius et al., 2005

111-87-5 n-Octanol 130 2.9 2.8 3 13.5 -0.98 Hansch et al., 1995 DUL

111-87-5 n-Octanol 130 2.9 2.8 3 14.6 -0.95 Hansch et al., 1995 DUL

111-87-5 n-Octanol 130 2.9 2.8 3 13.1 -1.00 Hansch et al., 1995 DUL

111-87-5 n-Octanol 130 2.9 2.8 3 14 -0.97 Hansch et al., 1995 DUL

111-87-5 n-Octanol 130 2.9 2.8 3 13.1 -1.00 Hansch et al., 1995 DUL

111-87-5 n-Octanol 130 2.9 2.8 3 13 -1.00 Hansch et al., 1995 DUL

CBI CBI 172 3 2.8 2.74 5.4 -1.50 Hansch et al., 1995 P93-____

CBI CBI 172 3 2.8 2.74 17 -1.01 Hansch et al., 1995 P93-____

80965-30-6 4-(4-Methyl-1-piperidinyl) pyridine 176 3.3 2.8 7.8 -1.35 P83-____; 8(e)-____

592-46-1 2,4-Hexadiene 82 3 2.9 2.8 20.6 -0.60 Hansch et al., 1995 DUL

Page 14 of 52
498-66-8 Norbornylene 94 2.6 2.9 10 -0.97 DUL

100-42-5 Styrene 104 2.9 2.9 2.95 4.02 -1.41 Hansch & Leo, 1985 DUL

111-47-7 n-Propyl Sulfide 118 3 2.9 21.7 -0.74 DUL

464-45-9 [(1S)-endo]-(-)-Borneol 154 2.6 2.9 2.32 67.8 -0.36 Hansch et al., 1995 DUL

464-45-9 [(1S)-endo]-(-)-Borneol 154 2.6 2.9 2.32 59 -0.42 Hansch et al., 1995 DUL

103-05-9 Benzyl-tert-butanol 164 2.4 2.9 66.4 -0.39 DUL

709-98-8 Propanil 218 3.3 2.9 3.07 8.6 -1.40 Hansch & Leo, 1985 DUL

14548-45-9 4-Bromophenyl 3-Pyridyl Ketone 262 3 2.9 20.4 -1.11 DUL

100-41-4 Ethylbenzene 106 3.2 3 3.15 12.1 -0.94 Hansch & Leo, 1985 DUL

100-41-4 Ethylbenzene 106 3.2 3 3.15 9.09 -1.07 Hansch & Leo, 1985 DUL

100-41-4 Ethylbenzene 106 3.2 3 3.15 14 -0.88 Hansch & Leo, 1985 CAS - ETFS

100-41-4 Ethylbenzene 106 3.2 3 3.15 45.3 -0.37 Hansch & Leo, 1985 CAS - ETFS

100-41-4 Ethylbenzene 106 3.2 3 3.15 70.4 -0.18 Hansch & Leo, 1985 CAS - ETFS

142-96-1 Butyl Ether 130 3 3 3.21 32.3 -0.60 Hansch et al., 1995 DUL

464-48-2 (1S)-(-)-Camphor 152 2.2 3 17 -0.95 DUL

363-72-4 Pentafluorobenzene 168 2.9 3 2.53 27 -0.79 Hetel, 1995 DUL

2234-16-4 2', 4'-Dichloroacetophenone 189 2.7 3 11.7 -1.21 DUL

75-47-8 Iodoform 394 3.5 3.0 2.92 -2.13 DUL

513-81-5 2,3-Dimethyl-1,3-butadiene 82 2.7 3.1 6.91 -1.07 DUL

95-47-6 o-Xylene 106 3.1 3.1 3.12 16.4 -0.81 Hansch & Leo, 1985 DUL

95-47-6 o-Xylene 106 3.1 3.1 3.12 16.4 -0.81 Hansch & Leo, 1985 DUL

106-42-3 p-Xylene 106 3.1 3.1 3.15 8.87 -1.08 Hansch & Leo, 1985 DUL

108-38-3 m-Xylene 106 3.1 3.1 3.2 16 -0.82 Hansch & Leo, 1985 DUL

1330-20-7 Xylene, Mixed 106 3.1 3.1 3.12 13.4 -0.90 Hansch & Leo, 1985 DUL

1330-20-7 Xylene, Mixed 106 3.1 3.1 3.12 24.5 -0.64 Hansch & Leo, 1985 CAS-Bailey et al., 1985

1330-20-7 Xylene, Mixed 106 3.1 3.1 3.12 15.7 -0.83 Hansch & Leo, 1985 CAS-Bailey et al., 1985

470-82-6 Cineole 154 2.8 3.1 2.5 102 -0.18 Hansch et al., 1995 DUL

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 6.65 -1.48 Hansch et al., 1995 Broderius et al., 2005

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 7.35 -1.44 Hansch et al., 1995 Broderius et al., 2005

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 7.53 -1.43 Hansch et al., 1995 DUL

110-82-7 Cyclohexane 84 3.4 3.2 3.44 4.53 -1.27 Hansch & Leo, 1985 DUL

91-20-3 Napthalene 128 3.3 3.2 3.3 6.14 -1.32 Hansch & Leo, 1985 DUL

91-66-7 N, N-Diethylaniline 149 3.2 3.2 3.31 16.4 -0.96 Hansch & Leo, 1985 DUL

693-54-9 2-Decanone 156 3.5 3.2 3.73 5.7 -1.44 Tanii et al., 1986 DUL

693-54-9 2-Decanone 156 3.5 3.2 3.73 4.1 -1.58 Tanii et al., 1986 DUL

119-61-9 Benzophenone 182 3.2 3.2 3.18 15.3 -1.08 Hansch & Leo, 1985 DUL

119-61-9 Benzophenone 182 3.2 3.2 3.18 14.2 -1.11 Hansch & Leo, 1985 DUL

CBI CBI 221 3.4 3.2 9.3 -1.38 P92-____

110-54-3 Hexane 86 3.9 3.3 3.9 2.5 -1.54 Hansch & Leo, 1985 DUL

2243-27-8 n-Octyl Cyanide 139 3.3 3.3 3.12 4.91 -1.45 Tanii & Hashimoto, 1984 DUL

2243-27-8 n-Octyl Cyanide 139 3.3 3.3 3.12 5.61 -1.39 Tanii & Hashimoto, 1984 DUL

628-76-2 1,5-Dichloropentane 141 2.8 3.3 25.3 -0.75 DUL

143-08-8 1-Nonanol 144 3.5 3.3 3.77 5.7 -1.40 Tewari et al., 1982 DUL

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 9.47 -1.19 Hansch et al., 1995 DUL

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 1.12 -2.12 Hansch et al., 1995 CAS - ETFS

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 4 -1.57 Hansch et al., 1995 CAS - ETFS

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 4.28 -1.54 Hansch et al., 1995 CAS - ETFS

541-73-1 1,3-Dichlorobenzene 147 3.6 3.3 3.53 8.03 -1.26 Hansch et al., 1995 DUL

122-39-4 Diphenylamine 169 3.6 3.3 3.5 2.2 -1.89 Hansch & Leo, 1985 U.S. EPA RED

122-39-4 Diphenylamine 169 3.6 3.3 3.5 3.79 -1.65 Hansch & Leo, 1985 DUL

2362-61-0 trans-2-Phenyl-1-cyclohexanol 176 2.7 3.3 44.4 -0.60 DUL

CBI CBI 197 2.4 3.3 17.8 -1.04 Z02-____

76-29-9 [(1R)-endo]-(+)-3-Bromocamphor 231 2.6 3.3 68.5 -0.53 DUL

4180-23-8 trans-Anethole 148 3.3 3.4 7.5 -1.30 DUL Terpene Study

CBI CBI 154 2.4 3.4 2.87 33 -0.67 Li & Perdue, 1995 P89-____

2216-51-5 (1R, 2S, 5R)-(-)-Menthol 156 3.2 3.4 3.3 18.9 -0.92 Chem Inspect Test Inst., 199DUL

98-82-8 Isopropylbenzene 120 3.7 3.5 3.66 6.32 -1.28 Hansch & Leo, 1985 DUL

822-86-6 trans-1,2-Dichlorocyclohexane 153 3.3 3.5 3.21 18.4 -0.92 Hansch & Leo, 1985 DUL

822-86-6 trans-1,2-Dichlorocyclohexane 153 3.3 3.5 3.18 18.4 -0.92 Hansch & Leo, 1985 DUL

54576-32-8 3,8-Dithadecane 178 3.1 3.5 6.06 -1.47 DUL

56348-40-4 2,9-Dithiadecane 178 3.1 3.5 10.1 -1.25 DUL

95-63-6 1,2,4-Trimethylbenzene 120 3.6 3.6 3.63 7.72 -1.19 Hansch et al., 1995 DUL

107-47-1 tert-Butyl-sulfide 146 3.3 3.6 29.1 -0.70 DUL

1126-79-0 Butyl Phenyl Ether 150 3.6 3.6 5.77 -1.41 DUL

111-25-1 1-Bromohexane 165 3.7 3.6 3.8 3.45 -1.68 Hansch & Leo, 1985 DUL

13608-87-2 2', 3', 4'-Trichloroacetophenone 223 3.2 3.6 2 -2.05 DUL

CBI CBI 100 4.3 3.7 0.97 -2.01 P02-____

4253-89-8 Isopropyl Disulfide 150 3.4 3.7 8.31 -1.26 DUL

132-64-9 Dibenzofuran 168 4.1 3.7 4.12 1.78 -1.97 Hansch & Leo, 1985 DUL

132-64-9 Dibenzofuran 168 4.1 3.7 4.12 1.85 -1.96 Hansch & Leo, 1985 DUL

112-12-9 2-Undecanone 170 4 3.7 4.09 1.5 -2.05 Tanii & Hashimoto, 1986 DUL

89-69-0 1,2,4-Trichloro-5-nitrobenzene 226 3.7 3.7 3.48 0.78 -2.46 8(e)-14895 8(e)-14895

629-19-6 Propyl Disulfide 150 3.9 3.8 2.62 -1.76 DUL

92-52-4 Biphenyl 154 4 3.8 3.98 1.5 -2.01 Sangster, 1993 8(e)-3066

92-52-4 Biphenyl 154 4 3.8 3.98 4.7 -1.52 Sangster, 1993 8(e)-3066

Page 15 of 52
112-30-1 1-Decanol 158 4 3.8 4.57 2.4 -1.82 Pomona, 1987 DUL

95-75-0 3,4-Dichlorotoluene 161 3.9 3.8 3.95 2.91 -1.74 Biobyte, 1995 DUL

583-53-9 1,2-Dibromobenzene 236 3.7 3.8 3.64 4.05 -1.77 Hansch & Leo, 1985 DUL

544-40-1 n-Butyl Sulfide 146 4 3.9 3.58 -1.61 DUL

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 2.99 -1.78 Hansch et al., 1995 DUL

620-88-2 4-Nitrophenyl Phenyl Ether 215 4.3 3.9 3.92 2.65 -1.91 Nandihalli et al., 1993 DUL

CBI CBI 242 2.9 3.9 22 -1.04 P93-____

CBI CBI 107 4.9 4

2.76, 

5.18 0.31 -2.54 Datasheet P04-____/P04-____

764-13-6 2,5-Dimethyl-2,4-hexadiene 110 3.8 4.0 3.5 3.78 -1.46 Chem Inspect Test Inst., 199DUL

281-23-2 Adamantane 136 4 4.0 4.24 0.285 -2.68 Sangster, 1994 DUL

693-65-2 Dipentyl ether 158 4 4.0 3.14 -1.70 DUL

67-72-1 Hexachloroethane 237 4.6 4.0 4.14 1.53 -2.19 Hansch et al., 1995 DUL

67-72-1 Hexachloroethane 237 4.6 4.0 4.14 1.32 -2.25 Hansch et al., 1995 DUL

2176-62-7 Pentachloropyridine 251 3.8 4.0 3.53 0.47 -2.73 Hansch & Leo, 1985 Veith & Broderius

141-93-5 1,3-Diethylbenzene 134 4.2 4.1 4.57 4.15 -1.51 Sherblom & Eganhouse, 198DUL

101-84-8 Phenyl Ether 170 4.2 4.1 4.21 4 -1.63 Hansch & Leo, 1985 DUL

629-04-9 1-Bromoheptane 179 4.3 4.1 4.36 1.47 -2.09 Hansch & Leo, 1985 DUL

55792-61-5 2'-(Octyloxy)-acetanilide 263 4.3 4.1 0.45 -2.77 DUL

83-32-9 Acenapthene 154 3.8 4.2 3.9 1.73 -1.95 Hansch & Leo, 1985 DUL

6175-49-1 2-Dodecanone 184 4.6 4.2 1.18 -2.19 DUL

CBI CBI 198 5 4.2 2.3 -1.94 P95-____

85-01-8 Phenanthrene 178 4.5 4.3 4.46 3.2 -1.75 Hansch & Leo, 1985 CAS-Edsall, 1991

882-33-7 Phenyl Disulfide 218 4.4 4.3 4.41 0.11 -3.30 Hansch & Leo, 1985 DUL

CBI CBI 225 3.5 4.3 6.8 -1.52 P92-____

81-19-6 a,a-2,6-Tetrachlorotoluene 230 4.6 4.3 0.97 -2.37 Veith et al., 1983

CBI CBI 230 3.2 4.3 53 -0.64 P00-____

3558-69-8 2,6-Diphenylpyridine 231 4.8 4.3 4.82 0.212 -3.04 Hansch & Leo, 1985 DUL

CBI CBI 344 2.9 4.3 11.5 -1.48 P97-____

4795-86-2 (1S)-(-)-trans-pinane 138 4.7 4.4 5.7 -1.38 CAS-Edsall, 1991

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.234 -2.88 Hansch & Leo, 1985 CAS - ETFS

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.375 -2.68 Hansch & Leo, 1985 CAS - ETFS

2051-60-7 2-Chlorobiphenyl 189 4.5 4.4 4.53 0.54 -2.54 Hansch et al., 1995 8(e)-3066

2051-60-7 2-Chlorobiphenyl 189 4.5 4.4 4.53 4 -1.67 Hansch et al., 1995 8(e)-3066

2051-60-7 2-Chlorobiphenyl 189 4.5 4.4 4.53 1.1 -2.24 Hansch et al., 1995 8(e)-3066

2051-61-8 3-Chlorobiphenyl 189 4.7 4.4 4.58 1 -2.28 Hansch et al., 1995 8(e)-3066

2051-62-9 4-Chlorobiphenyl 189 4.7 4.4 4.61 0.9 -2.32 Hansch et al., 1995 8(e)-3066

2051-61-8 3-Chlorobiphenyl 189 4.7 4.4 4.58 7.8 -1.38 Hansch et al., 1995 8(e)-3066

2051-61-8 3-Chlorobiphenyl 189 4.7 4.4 4.58 2.4 -1.90 Hansch et al., 1995 8(e)-3066

2051-62-9 4-Chlorobiphenyl 189 4.7 4.4 4.61 1.3 -2.16 Hansch et al., 1995 8(e)-3066

538-68-1 Amylbenzene 148 4.8 4.5 4.9 1.71 -1.94 Hansch & Leo, 1985 DUL

330-93-8 p-Fluorophenyl Ether 206 4.7 4.5 1.2 -2.23 DUL

330-93-8 p-Fluorophenyl Ether 206 4.7 4.5 1.06 -2.29 DUL

28675-08-3 2,4-Dichlorodiphenyl ether 239 5.6 4.5 5 0.66 -2.56 Kurz & Ballschmiter, 1999 Chui, 1990

110-06-5 t-Butyl Disulfide 178 4.2 4.6 1.37 -2.11 DUL

111-83-1 1-Bromooctane 193 4.8 4.6 4.89 0.838 -2.36 Hansch & Leo, 1985 DUL

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 1.1 -2.29 Hansch, C. et al. 1995 Veith et al., 1983

22094-81-1 Bicyclo(2.2.1)hept-2-ene, 5-butyl- 150 4.7 4.7 0.07 -3.33 8(e)-14623

593-08-8 2-Tridecanone 198 5.1 4.7 0.36 -2.74 DUL

7005-72-3 4-Chlorodiphenyl ether 205 5.1 4.7 4.7 0.73 -2.45 Kurz & Ballschmiter, 1999 Chui, 1990

5989-27-5 (R)-(+)-Limonene 136 4.3 4.8 4.6 0.702 -2.29 Li & Perdue, 1995 DUL

2437-25-4 n-Undecyl Cyanide 181 4.9 4.8 0.43 -2.62 DUL

112-53-8 1-Dodecanol 186 5.1 4.8 5.1 1.01 -2.27 Hansch, C. et al. 1995 Veith et al., 1983

955-83-9 2,5-Diphenylfuran 220 5.5 4.9 0.05 -3.64 DUL

CBI CBI 382 4.7 4.9 0.825 -2.67 8(e)-____

1647-16-1 1,9-Decadiene 138 5 5 0.29 -2.68 DUL

SAR data not included in regression equation:

CBI CBI 303 MF 2.5 2.73 * * NS P02-____

CBI CBI 387 1.7 2.5 * * P85-____

CBI CBI 663 1.9 2.5 * * L96-____

CBI CBI 303 3.1 * * P04-____

CBI CBI 250 2.7 3.2 * * P95-____

3085-42-5 4-Chlorophenyl Sulfoxide 271 3.7 3.4 * * DUL

90-47-1 Xanthone 196 2.5 3.8 3.39 * * Hansch et al., 1995 DUL

1120-16-7 Dodecanamide 199 4.1 3.8 * * DUL

624-38-4 1,4-Diiodobenzene 330 4.4 4.3 4.11 * * Hansch et al., 1995 DUL

462-18-0 7-Tridecanone 198 5 4.7 * * DUL

955-83-9 2,5-Diphenylfuran 220 5.5 4.9 * * DUL

CBI CBI 246 MF 4.9 * * P03-____

CBI CBI 465 9.3 4.9 * * L03-____

CBI CBI 200 5.1 5.1 0.055 -3.56 P06-____; 8(e)-____

603-34-9 Triphenylamine 245 5.7 5.1 5.74 * * Hansch & Leo, 1985 DUL

27548-92-0 Isotridecan-1-ol 200 5.2 5.2 0.55 -2.56 8(e)-15285

68526-86-3 C11-14 isoalcohols, C13-rich 200 5.2 5.2 0.8 -2.40 8(e)-15284

3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.3 -2.97 8(e)-8901

Page 16 of 52
3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.42 -2.83 8(e)-9279

3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.14 -3.30 8(e)-9412

3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.49 -2.76 8(e)-9279

3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.4 -2.85 8(e)-9018

3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.42 -2.83 8(e)-10299

3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.8 -2.55 8(e)-9898

112-70-9 1-Tridecanol 200 5.6 5.3 * * DUL

886-65-7 1,4-Diphenyl-1,3-butadiene 206 5 5.3 * * DUL

CBI CBI 253 4.5 5.3 0.59 -2.63 Z02-____

CBI CBI 258 4.2 5.3 12 -1.33 P00-____

103-19-5 p-Tolyl Disulfide 246 5.4 5.4 * * DUL

218-01-9 Chrysene 228 5.7 5.5 5.81 0.0609 -3.57 De Maagd et al., 1998 CAS - ETFS

CBI CBI 290 5.5 5.6 * * P97-____

31242-94-1 2,4,5,4'-Tetrachloro diphenyl ether 308 6.9 5.8 5.88 * * Kurz & Ballschmiter, 1999 Chui, 1990

92-51-3 Dicyclohexyl 166 5.9 5.9 * * DUL

CBI CBI 269 5.8 5.9 * * L06-____

CBI CBI 226 6.7 6.1 * * P91-____

CBI CBI 232 6.7 6.2 * * P90-____, -____, -____, S03-__

2437-79-8 2,2',4,4'-Tetrachlorobiphenyl 292 6.4 6.3 6.29 0.12 -3.39 Hansch & Leo, 1985 8(e)-3066

2437-79-8 2,2',4,4'-Tetrachlorobiphenyl 292 6.4 6.3 6.29 0.12 -3.39 Hansch & Leo, 1985 8(e)-3066

CBI CBI 338 6.1 6.3 * * P89-____

CBI CBI 260 6.8 6.4 * * P92-____

CBI CBI 182 7 6.5 * * P00-____

CBI CBI 352 5.4 6.5 * * L91-____

629-82-3 Dioctyl ether 42 7.2 6.9 * * Veith et al., 1983

CBI CBI 525 6.9 5.1 * * Rekker P00-____

31242-93-0 2,4,4'-Trichlorodiphenyl ether 274 7.9 7.1 6.82 * * Kurz & Ballschmiter, 1999 Chui, 1990

CBI CBI 525 7.2 7.1 * * P98-____

143-28-2 cis-Octadecen-1-ol 268 7.7 7.5 * * DUL

85-22-3 2,3,4,5,6-Pentabromoethylbenzene 501 6.7 7.5 * * DUL

CBI CBI 463 8.3 7.8 * * P87-____

CBI CBI 332 8.6 8.2 * * P92-____

3808-87-5 2,4,5-Trichlorophenyl Disulfide 425 8.5 8.2 * * DUL

CBI CBI 425 7.5 8.2 * * P91-____

CBI CBI 242 9.3 8.6 * * P98-____

CBI CBI 335 6.4 8.8 * * P95-____

CBI CBI 431 11 10 * * L05-____

CBI CBI 311 12 11 * * P88-____

CBI CBI 345 12 11 * * P99-____

CBI CBI 517 12.2 11 * * P98-____

CBI CBI 736 16 11 * * P91-____

CBI CBI 694 15 12 * * P88-____

CBI CBI 868 12 13 * * P94-____

Data not used in SAR:

CBI CBI 488 -1.6 -4.3 10000 1.31 P95-____; NOEC

CBI CBI 320 -3.2 -3.8 830 0.41 P93-____; NOEC

87-72-9 L-Arabinose 150 -2.9 -2.9 -3.02 37700 2.40 Hansch & Leo, 1985

DUL; L-confirmation results in 

excess toxicity

CBI CBI 118 0.49 0.46 0.39 >1000 Binstein et al., 1993 P89-____; inequality

994-05-8 tert-Amyl Methyl Ether 102 1.6 1.9 580 0.75 8FYI-1052; not verified

CBI CBI MF 2.4 * * P92-____; SRC log kow too low

CBI CBI 216 2.5 3.4 140 -0.19 P93-____; 48-h test

CBI CBI 334 0.76 3.5 22 -1.18 L02-____; 48-h test

CBI CBI 196 1.6 3.5 150 -0.12 PC1822; 48-h test

101-84-8 Diphenyl ether 170 4.2 4.1 4.21 1.7 -2.00 Hansch & Leo, 1985 LeBlanc, 1984; no duration

58-89-9 Lindane 291 3.8 4.3 3.72 0.1 -3.46 Hansch & Leo, 1985 ETFS; excess toxicity

CBI CBI 182 5 4.6 4.56 3.5 -1.72 P92-1356-1 P92-____; EC>SH2O and 48-h 

CBI CBI 425 MF 5 91 -0.67 P92-____; 48-h test

63393-82-8 Doanol-25/alcohols, C12-15 alkyl 186 5.6 5.3 43 -0.64 8(e)-4803; unspecified purity

CBI CBI 341 5.2 5.6 * * P90-____; 48-h test

CBI CBI 260 6.8 6.4 5.3 * * P92-____

CBI CBI 272 7.2 6.6 * * P92-____; EC>SH2O and 72-h 

8001-35-2 Toxaphene 414 4.3 6.8 0.004 -5.01 ETFS; excess toxicity

3007-74-7 Dodecylaniline 261 7.5 7 high 8(e)-9166; unspecified value

CBI CBI 515 6.8 7 3.26 <0.100 P02-306 P02-____; NOEC

CBI CBI 378 MF 9 * * L99-____; 48-h test

CBI CBI 475 10 9.6 >5.11 * * P92-465 P92-____; 48-h test

CBI CBI 789 11 12 * * P94-____; 48-h test

CBI CBI 971 11 14 * * P89-____; 48-h test

1336-36-3 PCBs 0.002 ETFS; unspecified structure

CBI CBI 172 3 2.8 2.74 18 ≤-0.98 Hansch et al., 1995 P93-____

* indicates no effects at saturation

References: 

Bailey et al.. 1985. Aquatic Toxicology and Hazard Assessment. ASTM STP 891 p.193-212. 

Page 17 of 52
Broderius et al.. 2005. Toxicity of mixtures to the fathead minnow. Environ. Toxicol. Chem. 24, 

2005. p.3121 

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

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

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

volumes have different author sequence & publication years; DUL] 

Chui YC, Addison RF, and Law FCP. 1990. Acute toxicity and toxicokinetics of chlorinated 

diphenyl ethers in trout. Xenebiotica. 20(5): 489 

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

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

 

Mount DI and Stephen CE. 1967. A method for establishing acceptable toxicant limits for fish–

malathion and the butoxyethanol ester of 2,4-D. Trans. Amer. Fish. Soc. 96(2)185 

Shell. 1984. Unpublished information on the production, uses, and toxicity of sulfolane and Shell 

Technical Bulletin IC:71-20 (October, 1971, 20 pp) and Material Safety Data Sheet No. 5,620-4 

(January, 1083; 4 pp) submitted by JP Sepesi, Shell Oil Co.to M Greif, TSCA Interagency 

Testing Committee, January 12, 1984 in CRCS Inc. 1984. Sulfolame. IR-434. Rockville MD: 

CRCS, Inc., 11426 Rockville Pike. 

SIAR. 1991. SIDS Initial Assessment Report. SIAR for the 3rd SIAM. 2-Ethylhexanol. Sponsor 

country: United States and Sweden. Available at EPA docket. 

SIAR. 1993. SIDS Initial Assessment Report. SIAR for the 13th SIAM. N,N-Dimethylacetamide.. 

Sponsor country: Italy. Available at EPA docket. 

SIAR. 2005. SIDS Initial Assessment Report. SIAR for the 17th SIAM. 1-(2-Butoxy-1-

methylethoxy)propan-2-ol. Sponsor country: United States. Available at EPA docket. 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity Fact Sheet 

(ETFS). Washington DC: Office of Water, USEPA, 1400 Pennsylvania Avenue NW. 

United States Environmental Protection Agency (USEPA). 1998. Re-registration Eligibility 

Decision (RED) Document -Diphenylamine. Washington, DC: USEPA, OPPT. USEPA 738-R94-026. Available at http://www.epa.gov/REDS/2210red.pdf as of Dec. 2007. 

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

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

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

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

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

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

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

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

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

Page 18 of 52
U.S. Environmental Protection Agency (USEPA). 1990. Terpene Assessment: ORD 

Environmental Research Laboratory, Duluth, MN (ERL-D) research team. 

Veith GD, Cal DJ, and Brooke LT. 1983. Structure-toxicity relationships for the fathead 

minnow, Pimephales promelas: narcotic industrial chemicals. Canadian Journal of Fisheries 

and Aquatic Sciences 40: 743-748. 

Wong et al.. 2001. Development of a freshwater aquatic toxicity database for ambient water 

quality criteria for methyl tertiary-butyl ether. Environmental Toxicology and Chemistry. 

20(5):1125-1132. 

 

Page 19 of 52
SAR NEUTRAL ORGANICS 07/20/2006

FISH 14-d LC50 

ESTIMATED TOXICITY: 

The fish 14-d LC50 values used to develop this SAR were measured and the octanol 

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

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

Log 14-d LC50 (mmol/L) = -0.8729 log Kow + 1.6375 

The LC50 is in millimoles per liter (mM/L); N = 70 + 5; and the Coefficient of 

Determination (R2

) = 0.9173. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

 

Maximum Kow: 6.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Fish 14-d LC50

y = -0.8729x + 1.6375

R2

 = 0.9173

n = 70 + 5

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

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

Log Kow

(EPI)

Log Fish 14-d LC5

0

(mmol/L)

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

Page 20 of 52
2. Acetals 

3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

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

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

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

F 14-d LC50 

(mg/L)

Log 

F 14-d LC50 

(mmol/L) Reference (Meas. Kow) Reference (LC50)

112-27-6 Trigol (triethyleneglycol) 150 -1.2 -1.8 62601 2.62 Konemann, 1981

111-46-6 Digol (diethyleneglycol) 106 -0.31 -1.5 61066 2.76 Konemann, 1981

107-21-1 Ethanediol (ethyleneglycol) 62 -1.4 -1.2 -1.36 49304 2.90 Hansch & Leo, 1985 Konemann, 1981

109-86-4 2-Methoxyethanol 76 -0.75 -0.91 -0.77 17434 2.36 Hansch & Leo, 1985 Konemann, 1981

110-80-5 2-Ethoxyethanol 90 -0.22 -0.42 -0.32 16399 2.26 Hansch et al., 1995 Konemann, 1981

67-64-1 Acetone 58 -0.21 -0.24 -0.24 6368 2.04 Hansch & Leo, 1985 Konemann, 1981

64-17-5 Ethanol 46 -0.24 -0.14 -0.31 11051 2.38 Hansch & Leo, 1985 Konemann, 1981

109-59-1 2-Isopropoxyethanol 104 0.09 0 0.05 5466 1.72 Hansch & Leo, 1985 Konemann, 1981

143-22-6 Butyltrigol 206 1 0.0 197 -0.02 Konemann, 1981

67-63-0 Propanol-2 60 0.08 0.28 0.05 7061 2.07 Hansch & Leo, 1985 Konemann, 1981

112-34-5 Butyldigol 162 0.91 0.29 0.56 1149 0.85 Funasaki et al., 1984 Konemann, 1981

111-76-2 2-Butoxyethanol 118 0.84 0.57 0.83 983 0.92 Hansch & Leo, 1985 Konemann, 1981

75-65-0 2-Methylpropanol-2 74 0.47 0.73 0.35 3548 1.68 Hansch & Leo, 1985 Konemann, 1981

60-29-7 Diethylether 74 0.87 1.1 0.89 2138 1.46 Hansch & Leo, 1985 Konemann, 1981

584-02-1 Pentanol-3 88 1.1 1.3 1.21 989 1.05 Hansch & Leo, 1985 Konemann, 1981

75-09-2 Dichloromethane 85 1.2 1.3 1.25 294 0.54 Hansch & Leo, 1985 Konemann, 1981

67-66-3 Chloroform 119 2.0 1.5 1.97 102 -0.07 Hansch & Leo, 1985 Konemann, 1981

111-44-4 2,2'-Dichlorodiethylether 143 1 1.6 1.29 54 -0.42 Hansch & Leo, 1985 Konemann, 1981

75-34-3 1,1-Dichloroethane 99 1.8 1.8 1.79 202 0.31 Hansch & Leo, 1985 Konemann, 1981

107-06-2 1,2-Dichloroethane 99 1.5 1.8 1.48 106 0.03 Hansch & Leo, 1985 Konemann, 1981

71-43-2 Benzene 78 2.1 2.0 2.13 63 -0.09 Hansch & Leo, 1985 Konemann, 1981

79-00-5 1,1,2-Trichloroethane 133 2.1 2.0 1.89 94 -0.15 Pomona, 1987 Konemann, 1981

25323-89-1 Trichloroethane 133 2.1 2.0 1.89 56 -0.38 Pomona, 1987 Konemann, 1981

25322-20-7 Tetrachloroethane 168 2.6 2.2 2.39 18 -0.97 Hansch & Leo, 1985 Konemann, 1981

78-87-5 1,2-Dichloropropane 113 2.0 2.3 1.89 116 0.01 Sangster, 1994 Konemann, 1981

142-28-9 1,3-Dichloropropane 113 1.7 2.3 2 84 -0.13 Hansch & Leo, 1985 Konemann, 1981

78-88-6 2, 3-Dichloro-1-propene 111 2 2.4 11 -1.00 Konemann, 1981

544-00-7 2,4-Dichloroaniline 162 2.7 2.4 2.78 11.7 -1.14 Sangster, 1994 Konemann, 1981

56-23-5 Tetrachloromethane 154 2.9 2.4 2.83 67 -0.36 Hansch & Leo, 1985 Konemann, 1981

96-18-4 1,2,3-Trichloropropane 147 2.0 2.5 2.27 42 -0.55 Chem Inspect Test Inst., 1992 Konemann, 1981

108-88-3 Toluene 92 2.6 2.5 2.73 68 -0.13 Hansch & Leo, 1985 Konemann, 1981

109-69-3 1-Chlorobutane 93 2.5 2.6 2.64 97 0.02 Hansch & Leo, 1985 Konemann, 1981

110-57-6 trans-1,4-Dichloro-2-butene 125 1.8 2.6 40 -0.50 Konemann, 1981

108-90-7 Monochlorobenzene 113 2.9 2.6 2.84 19 -0.77 Sangster, 1994 Konemann, 1981

71-55-6 1,1,1-Trichloroethane 133 2.5 2.7 2.49 133 0.00 Hansch & Leo, 1985 Konemann, 1981

630-20-6 1,1,2,2-Tetrachloroethane 168 3.0 2.9 37 -0.66 Konemann, 1981

95-47-6 o-Xylene 106 3.1 3.1 3.12 35 -0.48 Hansch & Leo, 1985 Konemann, 1981

106-42-3 p-Xylene 106 3.1 3.1 3.15 35 -0.48 Hansch & Leo, 1985 Konemann, 1981

108-38-3 m-Xylene 106 3.1 3.1 3.2 38 -0.45 Hansch & Leo, 1985 Konemann, 1981

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 15 -1.13 Hansch et al., 1995 Konemann, 1981

106-43-4 4-Chlorotoluene 127 3.4 3.2 3.33 5.9 -1.33 Hansch & Leo, 1985 Konemann, 1981

108-41-8 3-Chlorotoluene 127 3.4 3.2 3.28 18 -0.84 Hansch & Leo, 1985 Konemann, 1981

110-82-7 Cyclohexane 84 3.4 3.2 3.44 84 0.00 Hansch & Leo, 1985 Konemann, 1981

95-50-1 1,2-Dichlorobenzene 147 3.4 3.3 3.43 5.9 -1.40 Hansch et al., 1995 Konemann, 1981

106-46-7 1,4-Dichlorobenzene 147 3.6 3.3 3.44 4.0 -1.57 Hansch et al., 1995 Konemann, 1981

541-73-1 1,3-Dichlorobenzene 147 3.6 3.3 3.53 7.4 -1.30 Hansch et al., 1995 Konemann, 1981

628-76-2 1,5-Dichloropentane 141 2.8 3.3 11.20 -1.10 Konemann, 1981

626-16-4 alpha, alpha'-Dichloro-m-xylene 175 3.3 3.6 2.72 0.12 -3.16 Hansch & Leo, 1985 Konemann, 1981

95-73-8 2,4-Dichlorotoluene 161 4.1 3.8 4.24 4.6 -1.54 Hansch & Leo, 1985 Konemann, 1981

Page 21 of 52
95-75-0 3,4-Dichlorotoluene 161 3.9 3.8 3.95 5.1 -1.50 BioByte, 1995 Konemann, 1981

87-61-6 1,2,3-Trichlorobenzene 181 4.1 3.9 4.05 2.3 -1.89 Sangster, 1994 Konemann, 1981

108-70-3 1,3,5-Trichlorobenzene 181 4.3 3.9 4.19 3.3 -1.74 Hansch & Leo, 1985 Konemann, 1981

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 2.4 -1.88 Hansch et al., 1995 Konemann, 1981

94-99-5 2,4,a-Trichlorotoluene 195 4.1 4.1 3.82 0.2 -2.91 Hansch & Leo, 1985 Konemann, 1981

6639-30-1 2,4,5-Trichlorotoluene 195 4.6 4.5 4.56 1.7 -2.06 BioByte, 1995 Konemann, 1981

68953-84-4 1,4-Benzenediamine, N,N'-mixed 274 5.7 4.6 0.4 -2.89 8(e)-13284

68953-84-4 1,4-Benzenediamine, N,N'-mixed 274 5.7 4.6 0.4 -2.80 8(e)-13284

95-94-3 1,2,4,5-Tetrachlorobenzene 216 4.8 4.6 4.64 0.30 -2.85 Hansch & Leo, 1985 Konemann, 1981

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 0.80 -2.43 Hansch & Leo, 1985 Konemann, 1981

634-90-2 1,2,3,5-Tetrachlorobenzene 216 4.8 4.6 4.56 0.80 -2.43 Hansch & Leo, 1985 Konemann, 1981

87-68-3 Hexachlorobutadiene 261 4.9 4.7 4.78 0.39 -2.83 Hansch et al., 1995 Konemann, 1981

556-67-2 Octamethylcyclotetrasiloxane 297 7 5.1 5.1 0.01 -4.47 TSCATS 8(e)-11384

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 0.18 -3.15 Hansch & Leo, 1985 Konemann, 1981

15862-07-4 2,4,5-Trichlorobiphenyl 258 5.8 5.7 5.81 0.18 -3.16 Hansch & Leo, 1985 Konemann, 1981

16606-02-3 2,4',5-Trichlorobiphenyl 258 5.9 5.7 5.69 0.18 -3.16 Hansch & Leo, 1985 Konemann, 1981

35693-92-6 2,4,6-Trichlorobiphenyl 258 5.7 5.7 5.47 0.40 -2.81 Hansch & Leo, 1985 Konemann, 1981

37680-65-2 2,2',5-Trichlorobiphenyl 258 5.7 5.7 5.55 0.10 -3.41 Hansch & Leo, 1985 Konemann, 1981

55702-45-9 2,3,6-Trichlorobiphenyl 258 5.5 5.7 5.67 0.15 -3.24 Hansch & Leo, 1985 Konemann, 1981

55702-46-0 2,3,4-Trichlorobiphenyl 258 5.7 5.7 5.86 0.35 -2.87 BioByte, 1995 Konemann, 1981

55712-37-3 2,3',4-Trichlorobiphenyl 258 5.9 5.7 0.10 -3.41 Konemann, 1981

SAR data not used in regression equation:

38444-81-4 2,3',5-Trichlorobiphenyl 258 5.9 5.7 5.76 * * Hansch & Leo, 1985 Konemann, 1981

118-74-1 Hexachlorobenzene 285 5.7 5.9 5.73 * * DeBruijn et al., 1989 Konemann, 1981

15968-05-5 2,6,2',6'-Tetrachlorobiphenyl 292 5.9 6.3 5.94 * * DeBruijn et al., 1989 Konemann, 1981

33284-53-6 2,3,4,5-Tetrachlorobiphenyl 292 6.3 6.3 6.41 * * Hansch & Leo, 1985 Konemann, 1981

CBI CBI 260 6.8 6.4 * * P92-____

Data not used in SAR:

CBI CBI 216 2.5 3.4 98.0 -0.34 P93-____; ??????

CBI CBI 182 5 4.6 4.56 2.5 -1.86 P92-1356 P92-____; EC>SH2O

* indicates no effects at saturation

References: 

Konemann H. 1981. Quantitative structure-activity relationships in fish toxicity studies. 

Part 1: Relationship for 50 industrial pollutants. Toxicology 19(3): 209-221. 

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

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

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

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W.

Page 22 of 52
SAR NEUTRAL ORGANICS 07/20/2006

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

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

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

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

Log 48-h LC50 = -0.8157 (log Kow) + 1.2695 

The LC50 is in millimoles per liter (mM/L); N = 115 + 37; and the Coefficient of 

Determination (R2

) = 0.7712. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

 

Maximum Kow: 5.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Daphnid 48-h LC50

y = -0.8157x + 1.2695

R2

 = 0.7712

n = 115 + 37

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

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

Log Kow 

(EPI)

Log Daphnid 48-h LC50 (mmol/

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

Page 23 of 52
4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

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

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

Data: 

CAS No. Chemical Name M.W.

CLogP 

Kow

SRC 

Kow

Meas. 

Kow

Daphnid 48-h 

LC50 (mg/L)

Log 

Daphnid 48-

h LC50 

(mmol/L) Reference (Meas. Kow) Reference (LC50)

CBI CBI 224 -2 -2.7 4400 1.29 P95-____

CBI CBI 355 -2.8 -1.4 15600 1.64 P97-____

107-21-1 Ethanediol 62 -1.4 -1.2 -1.36 50452 2.91 Hansch & Leo, 1985 Hermens et al., 1984

504-63-2 1,3-Propandiol 76 -1.7 -0.71 -1.04 7417 1.99 Hansch, et al., 1995 Kuhn, 1989

110-80-5 2-Ethoxyethanol 90 -0.22 -0.42 -0.32 7670 1.93 Hansch et al., 1995 Hermens et al., 1984

110-80-5 2-Ethoxyethanol 90 -0.22 -0.42 -0.32 1903 1.33 Hansch et al., 1995 Hermens et al., 1984 (Rose et al.)

CBI CBI 116 0 -0.3 252 0.34 P90-____

67-64-1 Acetone 58 -0.21 -0.24 -0.24 6081 2.02 Hansch & Leo, 1985 Hermens et al., 1984

CBI CBI 58 -2.08 -0.24 -0.24 8600 2.17 Hansch & Leo, 1985 P98-____

126-33-0 Sulfolane (sulfone) 120 -0.9 -0.24 -0.77 95 -0.10 Hansch, et al., 1995 Shell, 1984

126-33-0 Sulfolane (sulfone) 120 -0.9 -0.24 -0.77 94 -0.11 Hansch, et al., 1995 Shell, 1984

75-05-8 Acetonitrile 41 -0.34 -0.15 -0.34 3600 1.94 Hansch & Leo, 1985 Tong et al., 1996

64-17-5 Ethanol 46 -0.24 -0.14 -0.31 5413 2.07 Hansch & Leo, 1985 Hermens et al., 1984

107-07-3 2-Chloroethanol 81 -0.17 0.11 0.03 227 0.45 Hansch, et al., 1995 Kuhn, 1989

CBI CBI 162 0.47 0.29 160 -0.01 L92-____

71-23-8 n-Propanol 60 0.29 0.35 0.25 3644 1.78 Hansch, et al., 1995 Kuhn, 1989

75-65-0 tert-Butanol 74 0.47 0.73 0.35 5504 1.87 Hansch, et al., 1995 Kuhn, 1989

78-83-1 Isobutanol 74 0.69 0.77 0.76 1439 1.29 Hansch, et al., 1995 Kuhn, 1989

78-92-2 sec-Butanol 74 0.6 0.77 0.61 4227 1.76 Hansch, et al., 1995 Kuhn, 1989

71-36-3 n-Butanol 74 0.82 0.84 0.88 1983 1.43 Hansch, et al., 1995 Kuhn, 1989

96-13-9 2,3-Dibromopropanol 218 0.63 0.96 338 0.19 Kuhn, 1989

60-29-7 Diethylether 74 0.87 1.1 0.89 1380 1.27 Hansch & Leo, 1985 Hermens et al., 1984

115-20-8 2,2,2-Trichloroethanol 88 1.5 1.2 1.42 198 0.35 Hansch, et al., 1995 Kuhn, 1989

75-09-2 Methylene chloride/dichlorom 85 1.2 1.3 1.25 1682 1.30 Hansch et al., 1995 Kuhn, 1989

71-41-0 Pentanol 88 1.4 1.3 1.5 52.8 -0.22 Sangster, 1994 Hermens et al., 1984 (Rose et al.)

71-41-0 Pentanol 149 1.3 1.3 1.51 714 0.68 Sangster, 1994 Kuhn, 1989

1634-04-4 Methyl tert-butyl ether 88 1 1.4 0.94 472 0.73 Hansch & Leo, 1985 CAS-Wetal, 2001

CBI CBI 84 1.6 1.7 300 0.55 P92-____

CBI CBI 172 1.7 1.7 440 0.41 P94-____

107-06-2 1,2-Dichloroethane 99 1.5 1.8 1.48 324 0.51 Hansch et al., 1995 Kuhn, 1989

71-43-2 Benzene 78 2.1 2 2.13 56.6 -0.14 Hansch & Leo, 1985 Hermens et al., 1984

71-43-2 Benzene 78 2.1 2 2.13 10.3 -0.88 Hansch & Leo, 1985 Hermens et al., 1984 (Rose et al.)

71-43-2 Benzene 78 2.1 2 2.13 17 -0.66 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

71-43-2 Benzene 78 2.1 2 2.13 380 0.69 Hansch & Leo, 1985 CAS-ETFS

71-43-2 Benzene 78 2.1 2 2.13 300 0.59 Hansch & Leo, 1985 CAS-ETFS

91-22-5 Quinoline 129 2 2.1 2.03 28.5 -0.66 Hansch & Leo, 1985 CAS-Parkhurst, 1981; Eastmond, 1984

119-65-3 Isoquinoline 129 1.8 2.1 2.08 4.1 -1.50 Hansch & Leo, 1985 CAS-Parkhurst, 1981

78-87-5 1,2-Dichloropropane 113 2 2.3 1.98 45 -0.40 Sangster, 1994 Hermens et al., 1984

78-87-5 1,2-Dichloropropane 113 2 2.3 1.98 13.8 -0.91 Sangster, 1994 Hermens et al., 1984 (Rose et al.)

111-70-6 Heptanol 116 2.4 2.3 2.62 6.15 -1.28 Sangster, 1994 Hermens et al., 1984 (Rose et al.)

3622-84-2 Benzenesulfonamide, N-buty 213 2.5 2.3 2.1 56 -0.58 PSIDS SIDS

1717-00-6 1,1-Dichloro-1-fluoroethane 117 2 2.4 29.6 -0.60 FYI-695

CBI CBI 117 2 2.4 100 -0.07 P88-____

104-90-5 2-Picoline, 5-ethyl 121 2.5 2.4 39.6 -0.49 CAS

108-88-3 Toluene 92 2.6 2.5 2.73 14.9 -0.79 Hansch & Leo, 1985 Hermens et al., 1984

108-88-3 Toluene 92 2.6 2.5 2.73 3.8 -1.38 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

108-88-3 Toluene 92 2.6 2.5 2.73 137 0.17 Hansch & Leo, 1985 CAS-ETFS

79-01-6 1,1,2-Trichloroethene 131 2.6 2.5 2.42 20.8 -0.80 Hansch & Leo, 1985 Hermens et al., 1984

96-18-4 1,2,3-Trichloropropane 147 2 2.5 2.27 35.4 -0.62 Chem Inspect Test Inst., 199 Hermens et al., 1984

Page 24 of 52
96-18-4 1,2,3-Trichloropropane 147 2 2.5 2.27 35.4 -0.62 Chem Inspect Test Inst., 199 Hermens et al., 1984

96-18-4 1,2,3-Trichloropropane 147 2 2.5 2.27 4.13 -1.55 Chem Inspect Test Inst., 199 Hermens et al., 1984 (Rose et al.)

CBI CBI 303 MF 2.5 2.73 46.2 -0.82 NS P02-____

CBI CBI 530 2.7 2.5 167 -0.50 P98-____

109-69-3 1-Chlorobutane 93 2.5 2.6 2.64 3020 1.51 Hansch, et al., 1995 Kuhn, 1989

108-90-7 Monochlorobezene 113 2.9 2.6 2.84 25.8 -0.64 Sangster, 1994 Hermens et al., 1984

108-90-7 Monochlorobezene 113 2.9 2.6 2.84 5.33 -1.33 Sangster, 1994 Hermens et al., 1984 (Rose et al.)

111-87-5 Octanol 130 2.9 2.8 3 4.12 -1.50 Hansch et al., 1995 Hermens et al., 1984 (Rose et al.)

CBI CBI 172 3 2.8 2.74 6.3 -1.44 Hansch et al., 1995 P93-____

CBI CBI 172 3 2.8 2.74 11.3 -1.18 Hansch et al., 1995 P93-____

100-41-4 Ethylbenzene 106 3.2 3 3.15 75 -0.15 Hansch & Leo, 1985 CAS-ETFS

100-41-4 Ethylbenzene 106 3.2 3 3.15 3.2 -1.52 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

108-38-3 m-Xylene 106 3.1 3.1 3.2 14.3 -0.87 Hansch & Leo, 1985 Hermens et al., 1984

108-38-3 m-Xylene 106 3.1 3.1 3.2 2.49 -1.63 Hansch & Leo, 1985 Hermens et al., 1984 (Rose et al.)

CBI CBI 303 3.1 47 -0.81 P04-____

106-43-4 4-Chlorotoluene 127 3.4 3.2 3.33 3.6 -1.55 Hansch & Leo, 1985 Hermens et al., 1984

106-43-4 4-Chlorotoluene 127 3.4 3.2 3.33 1.7 -1.87 Hansch & Leo, 1985 Hermens et al., 1984 (Rose et al.)

CBI CBI 221 3.4 3.2 20 -1.04 P92-____

143-08-8 Nonanol 144 3.5 3.3 3.77 0.359 -2.60 Tewari et al., 1982 Hermens et al., 1984 (Rose et al.)

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 3.8 -1.59 Hansch et al., 1995 Hermens et al., 1984

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 3.29 -1.65 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 6.56 -1.35 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 7.34 -1.30 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 7.75 -1.28 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 5.7 -1.41 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 7.79 -1.28 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 8.67 -1.23 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 0.66 -2.35 Hansch et al., 1995 Hermens et al., 1984 (Rose et al.)

106-46-7 1,4-Dichlorobenzene 147 3.6 3.3 3.44 11 -1.13 Hansch et al., 1995 CAS-ETFS

106-46-7 1,4-Dichlorobenzene 147 3.6 3.3 3.44 1.29 -2.06 Hansch et al., 1995 Hermens et al., 1984 (Rose et al.)

122-39-4 Diphenylamine 169 3.6 3.3 3.5 1.2 -2.15 Hansch & Leo, 1985 U.S. EPA RED

CBI CBI 197 2.4 3.3 7.6 -1.41 Z02-____

4180-23-8 trans-Anethole 148 3.3 3.4 7.8 -1.28 DUL Terpene Study

CBI CBI 154 2.4 3.4 2.87 47 -0.52 Li & Perdue, 1995 P89-____

CBI CBI 174 3.3 3.4 2.9 23 -0.88 HPLC P05-____

15972-60-8 Alachlor 270 2.4 3.4 3.52 7.9 -1.53 Hansch, et al., 1995 Oris et al.

101-96-2 N,N'-Di-sec-butyl-p-phenylene 220 3.9 3.5 0.95 -2.36 8(e)-16281

CBI CBI 100 4.3 3.7 0.97 -2.01 P02-____

92-52-4 Biphenyl 154 4 3.8 3.98 1.9 -1.91 Sangster, 1993 8(e)-3066

95-73-8 2,4-Dichlorotoluene 161 4.1 3.8 4.24 0.62 -2.41 Hansch & Leo, 1985 Hermens et al., 1984

95-73-8 2,4-Dichlorotoluene 161 4.1 3.8 4.24 1.02 -2.20 Hansch & Leo, 1985 Hermens et al., 1984 (Rose et al.)

120-82-1 1,2,4-Trichlorobenzene 182 4.2 3.9 4.02 2.7 -1.83 Hansch et al., 1995 Hermens et al., 1984

120-82-1 1,2,4-Trichlorobenzene 182 4.2 3.9 4.02 0.7 -2.41 Hansch et al., 1995 Hermens et al., 1984 (Rose et al.)

CBI CBI 242 2.9 3.9 57 -0.63 P93-____

CBI CBI 107 4.9 4

2.76, 

5.18 0.56 -2.28 Datasheet P04-____/P04-___

CBI CBI 198 5 4.2 0.34 -1.94 P95-____

571-58-4 1,4-Dimethylnaphthalene 156 4.3 4.3 4.37 0.54 -2.46 Hansch & Leo, 1985 8(e)-12746

85-01-8 Phenanthrene 178 4.5 4.3 4.46 0.35 -2.71 Hansch & Leo, 1985 CAS- Smith et al., 1988

85-01-8 Phenanthrene 178 4.5 4.3 4.46 0.1 -3.25 Hansch & Leo, 1985 CAS-ETFS

85-01-8 Phenanthrene 178 4.5 4.3 4.46 0.117 -3.18 Hansch & Leo, 1985 CAS-ETFS

CBI CBI 225 3.5 4.3 3.8 -1.77 P92-____

CBI CBI 230 3.2 4.3 113 -0.31 P00-____

1836-75-5 Nitrofen 284 5.6 4.3 4.64 0.217 -3.12 Sangster, 1994 Oris et al.

CBI CBI 344 2.9 4.3 15 -1.36 P97-____

4795-86-2 (is)-(-)-trans-Pinane 138 4.7 4.4 3.3 -1.62 CAS-Smith et al., 1988

2051-60-7 2-Chlorobiphenyl 189 4.5 4.4 4.53 0.76 -2.40 Hansch et al., 1995 8(e)-3066

2051-61-8 3-Chlorobiphenyl 189 4.7 4.4 4.58 0.42 -2.65 Hansch et al., 1995 8(e)-3066

2051-62-9 4-Chlorobiphenyl 189 4.7 4.4 4.61 0.75 -2.40 Hansch et al., 1995 8(e)-3066

6639-30-1 2,4,5-Trichlorotoluene 195 4.6 4.5 4.56 0.55 -2.55 BioByte, 1995 Hermens et al., 1984

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 0.54 -2.60 Hansch & Leo, 1985 Hermens et al., 1984

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 0.13 -3.22 Hansch & Leo, 1985 Hermens et al., 1984 (Rose et al.)

68953-84-4 1,4-Benzenediamine, N,N'-m 274 5.7 4.6 0.59 -2.67 8(e)-13284

22094-81-1 Bicyclo(2.2.1)hept-2-ene, 5-b 150 4.7 4.7 0.04 -3.57 8(e)-14623

CBI CBI 186 5.1 4.7 0.2 -2.97 P00-____

23184-66-9 Butachlor 312 4 4.8 4.5 3 -2.02 Hansch et al., 1995 Oris et al.

206-44-0 Fluoranthene 202 5 4.9 5.16 0.045 -3.65 Hansch et al., 1995 Oris et al.

603-35-0 Triphenylphosphine 262 MF 5 5.69 0.6 -2.64 Hansch et al., 1995 8(e)-0014

SAR data not included in regression equation:

CBI CBI 387 1.7 2.5 * * P85-____

CBI CBI 663 1.9 2.5 * * L96-____

1912-24-9 Atrazine 216 2.4 2.8 2.61 * * Hansch, et al., 1995 Oris et al.

CBI CBI 250 2.7 3.2 * * P95-____

CBI CBI 296 5 4.5 * * P03-____

68953-84-4 1,4-Benzenediamine, N,N'-m 274 5.7 4.6 * * 8(e)-13284

Page 25 of 52
CBI CBI 246 MF 4.9 * * P03-____

CBI CBI 465 9.3 4.9 * * L03-____

CBI CBI 200 5.1 5.1 0.39 -2.71 P06-____; 8(e)-____

68526-86-3 C11-14 isoalcohols, C13-rich 200 5.2 5.2 0.275 -2.86 8(e)-15318

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 0.12 -3.32 Hansch & Leo, 1985 Hermens et al., 1984

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 0.01 -4.40 Hansch & Leo, 1985 Hermens et al., 1984 (Rose et al.)

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 * * Hansch, et al., 1985 Oris et al.

3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-p-phenylenediamine 282 5.9 5.2 0.21 -3.13 8(e)-9897,8(e)-10181

CBI CBI 258 4.2 5.3 38 -0.83 P00-____

CBI CBI 290 5.5 5.6 * * P97-____

CBI CBI 226 6.7 6.1 * * P91-____

CBI CBI 228 6.5 6.1 * * P98-____

CBI CBI 232 6.7 6.2 0.087 -3.43 P90-____, P90-____, P90-____

2437-79-8 2,2',4,4'-Tetrachlorobiphenyl 292 6.4 6.3 6.29 0.04 -3.86 Hansch & Leo, 1985 8(e)-3066

CBI CBI 338 6.1 6.3 * * P89-____

CBI CBI 260 6.8 6.4 * * P92-____

CBI CBI 260 6.8 6.4 * * P92-____

CBI CBI 352 5.4 6.5 * * L91-____

CBI CBI 525 6.9 5.1 * * Rekker P00-____

CBI CBI 525 7.2 7.1 * * P98-____

CBI CBI 271 8 7.6 * * P98-____

CBI CBI 463 8.3 7.8 * * P87-____

CBI CBI 425 7.5 8.2 * * P91-____

CBI CBI 242 9.3 8.6 * * P98-____

CBI CBI 431 11 10 * * L05-____

CBI CBI 519 11 10 * * P05-____

CBI CBI 311 12 11 * * P88-____

CBI CBI 345 12 11 * * P99-____

CBI CBI 736 16 11 * * P91-____

CBI CBI 694 15 12 * * P88-____

CBI CBI 868 12 13 * * P94-____

Data not used in SAR:

CBI CBI 488 -1.6 -4.3 >6000 P95-____; inequality

CBI CBI 320 -3.2 -3.8 820 0.41 P93-____; LC20

994-05-8 tert-Amyl methyl ether 102 1.6 1.9 100 -0.01 8FYI-1047; not verified

CBI CBI 250 mf 2.4 * * P92-____; SRC log Kow too low

101-84-8 Diphenyl ether 170 4.2 4.1 4.21 0.67 -2.40 Hansch & Leo, 1985 LeBlanc, 1984; no duration

CBI CBI 182 5 4.6 4.56 2.5 -1.86 P92-1356 P92-____; EC>SH2O

CBI CBI 182 5 4.6 4.56 1.5 -2.08 P92-1356-1 P92-____; EC>SH2O

CBI CBI 182 5 4.6 4.56 1.0 -2.27 P92-1356 P92-____; EC>SH2O and 24h test

68908-88-3 Benzylated ethylbenzene 196 5.5 5.1 0.45 -2.64 8(e)-9548; EC>SH2O

72-43-5 Methoxychlor 346 5.2 5.7 5.08 0.014 -4.39 Hansch et al., 1995 Oris et al.; excess toxicity

50-32-8 Benzo[a]pyrene 252 6 6.1 6.13 0.005 -4.70 DeMaagd et al., 1998 ETFS; excess toxicity

CBI CBI 272 7.2 6.6 1.5 -2.26 P92-____; EC>SH2O

8001-35-2 Toxaphene 414 4.3 6.8 0.01 -4.62 ETFS; excess toxicity

CBI CBI 515 6.8 7 3.26 <0.120 P02-306 P02-____; NOEC

68425-15-0 Di-tert-dodecylpolysulfides 8(e)-14121; no specific value

CBI CBI 1320 1000 -0.12 P94-____; NOEC

CBI CBI 0.1 P92-____; no structure

* indicates no effects at saturation

References: 

Deneer JW, Sinnige TL, Seinin W, Hermens, JLM. 1988. Joint acute toxicities to 

Daphnia magna of industrial organic chemicals at low concentrations. Aquatic 

Toxicology AQTODG 12(1):33-38. 

Hermens J, Canton H, Janssen P, and De Jong R. 1984. Quantitative structure-activity 

relationships and toxicity studies of mistures of chemicals with anesthetic potency: Acute 

lethal and sublethal toxicity to Daphnia magna. Aquatic Toxicology 5: 143-154. 

Kuhns RM, Pattard KD, Pernak, Winter A. 1989. Results of the harmful effects of 

selected water pollutants (Anilines, Phenols, Aliphatic Compounds) to Daphnia magna. 

Water Res. 23(4):495-499. 

Niederlehner BR, Cairns J, Smith EP. 1998. Modeling acute and chronic toxicity of 

nonpolar narcotic chemicals and mixtures to Ceriodaphnia dubia. Ecotoxicology and 

Environmental Safety. 39:136-146. 

Notox BV, Acute toxicity study in Daphnia magna with BSSA (static), no. 313121, 2001 

[As stated in the HPV Challenge Test Plan document for N-Butyl benzenesulfonamide]. 

Oris et al. 1991. Environ. Toxicol. Chem. 10, 217-224. 

Page 26 of 52
Parkhurst BR, Bradshaw AS, Forte JL, Wright GP. 1981. The chronic toxicity to Daphnia 

magna of acridine, a representative azaarene present in synthetic fossil fuel products 

and wastewaters. Environ. Pollut Ser A Ecol Biol. 24(1):21-30. 

Rose RM, Warne M.St.J, Lim RP. Quantitative structure-activity relationships and 

volume fraction analysis for nonpolar narcotic chemicals to the australian cladoceran 

Ceriodaphnia cf. dubia. Arch. Environ. Contam. Toxicol. 34(3):248-252. 

Shell. 1984. Unpublished information on the production, uses, and toxicity of sulfolane 

and Shell Technical Bulletin IC:71-20 (October, 1971, 20 pp) and Material Safety Data 

Sheet No. 5,620-4 (January, 1083; 4 pp) submitted by JP Sepesi, Shell Oil Co.to M 

Greif, TSCA Interagency Testing Committee, January 12, 1984 in CRCS Inc. 1984. 

Sulfolame. IR-434. Rockville MD: CRCS, Inc., 11426 Rockville Pike. 

Smith SB, Savino JF, Blouin MA. 1988. Acute toxicity to Daphnia pulex of six classes of 

chemical compounds potentially hazardous to Great Lakes Aquatic Biota. J. Great Lakes 

Res. 14(4):394-404.; Aquat. Sci. Fish Abstr. 17(2):139 (1987). 

Tong Z, Huaolan Z, Hongjun J. 1996. Chronic toxicity of acrylonitrile and acetonitrile to 

Daphnia magna in 14-d and 21-d toxicity test. Bull. Environ. Contam. Toxicol. 57: 655-

659. 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity Fact 

Sheet (ETFS). Washington DC: Office of Water, USEPA, 1400 Pennsylvania Avenue 

NW. 

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

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

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

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

U.S. Environmental Protection Agency (USEPA). 1990. Terpene Assessment: ORD 

Environmental Research Laboratory, Duluth, MN (ERL-D) research team. 

United States Environmental Protection Agency (USEPA). 1998. Re-registration 

Eligibility Decision (RED) Document -Diphenylamine. Washington, DC: USEPA, OPPT. 

USEPA 738-R-94-026. Available at http://www.epa.gov/REDS/2210red.pdf as of Dec. 

2007. 

Wong et al.. 2001. Development of a freshwater aquatic toxicity database for ambient 

water quality criteria for methyl tertiary-butyl ether. Environmental Toxicology and 

Chemistry. 20(5):1125-1132. 

Page 27 of 52
SAR NEUTRAL ORGANICS 07/20/2006

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

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

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

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

Log 96-h EC50 (mmol/L) = -0.6271 log Kow + 0.5687 

The EC50 is in millimoles per liter (mM/L); N = 51 + 11; and the Coefficient of 

Determination (R2

) = 0.5956. To convert the EC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Algal 96-h EC50

y = -0.6271x + 0.5687

R2

 = 0.5956

n = 51 + 11

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

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

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/

L

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

Page 28 of 52
7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

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

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

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-h 

EC50 

(mmol/L) Reference (Meas. Kow) Reference (EC50)

CBI CBI 355 -2.8 -1.4 580 0.21 P97-____

CBI CBI 116 0 -0.3 130 0.05 P90-____

CBI CBI 248 1.9 1.3 315 0.10 P88-____

1634-04-4 Methyl tert-butyl ether 88 1 1.4 0.94 491 0.75 Hansch & Leo, 1985 CAS-Wetal, 2001

CBI CBI 172 1.7 1.7 65 -0.42 P94-____

CBI CBI 102 1.6 1.9 1.55 392 0.58 Datasheet P98-____

CBI CBI 271 2.1 1.9 93 -0.46 L96-____

71-43-2 Benzene 78 2.1 2 2.13 29 -0.43 Hansch & Leo, 1985 Galassi, 1988

71-43-2 Benzene 78 2.1 2 2.13 41 -0.28 Hansch & Leo, 1985 Herman, 1990

91-22-5 Quinoline 129 2 2.1 2.03 90 -0.16 Hansch & Leo, 1985 CAS-Kuhn & Pattard, 1990

78-87-5 1,2-Dichloropropane 113 2 2.3 1.98 172 0.18 Sangster, 1994 U.S.EPA, OPP

3622-84-2 Benzenesulfonamide, N-b 213 2.5 2.3 2.1 49 -0.64 PSIDS SIDS

108-88-3 Toluene 92 2.6 2.5 2.73 12.5 -0.87 Hansch & Leo, 1985 Galassi, 1988

108-88-3 Toluene 92 2.6 2.5 2.73 9.4 -0.99 Hansch & Leo, 1985 Herman, 1990

CBI CBI 303 MF 2.5 2.73 15 -1.31 NS P02-____

CBI CBI 530 2.7 2.5 128 -0.62 P98-____

108-90-7 Chlorobenzene 113 2.9 2.6 2.84 12.5 -0.96 Sangster, 1994 Calamari, 1983

104-76-7 2-Ethylhexanol 130 2.8 2.7 12 -1.03 CAS-SIDS

100-41-4 Ethylbenzene 106 3.2 3 3.15 4.6 -1.36 Hansch & Leo, 1985 Galassi, 1988

100-41-4 Ethylbenzene 106 3.2 3 3.15 4.8 -1.34 Hansch & Leo, 1985 Herman, 1990

95-47-6 o-Xylene 106 3.1 3.1 3.12 4.7 -1.35 Hansch & Leo, 1985 Galassi, 1988

95-47-6 o-Xylene 106 3.1 3.1 3.12 4.2 -1.40 Hansch & Leo, 1985 Herman, 1990

106-42-3 p-Xylene 106 3.1 3.1 3.15 3.2 -1.52 Hansch & Leo, 1985 Galassi, 1988

106-42-3 p-Xylene 106 3.1 3.1 3.15 4.4 -1.38 Hansch & Leo, 1985 Herman, 1990

108-38-3 m-Xylene 106 3.1 3.1 3.2 4.9 -1.34 Hansch & Leo, 1985 Galassi, 1988

108-38-3 m-Xylene 106 3.1 3.1 3.2 3.9 -1.43 Hansch & Leo, 1985 Herman, 1990

CBI CBI 221 3.4 3.2 1.27 -2.24 P92-____

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 2.2 -1.82 Hansch et al., 1995 Calamari, 1983

106-46-7 1,4-Dichlorobenzene 147 3.6 3.3 3.44 1.6 -1.96 Hansch et al., 1995 Calamari, 1983

85-02-9 5,6-Benzoquinoline 179 3.2 3.3 3.43 1.55 -2.06 Hansch & Leo, 1985 CAS- van Vlaardingen, 1996

229-87-8 Phenanthridine 179 3.2 3.3 3.48 5.24 -1.53 Hansch et al., 1995 CAS- van Vlaardingen, 1996

230-27-3 Benzo[h]quinoline 179 3.2 3.3 3.43 6.65 -1.43 Sangster, 1993 CAS- van Vlaardingen, 1996

4180-23-8 trans-Anethole 148 3.3 3.4 4.24 -1.54 DUL Terpene Study

CBI CBI 154 2.4 3.4 2.87 14 -1.04 Li & Perdue, 1995 P89-____

98-82-8 Isopropyl benzene 120 3.6 3.45 3.66 2.6 -1.66 Hansch et al., 1995 Galassi, 1988

103-65-1 n-Propylbenzene 120 3.7 3.52 3.69 1.8 -1.82 Sangster, 1994 Galassi, 1988

CBI CBI 100 4.3 3.7 0.8 -2.10 P02-____

89-69-0 1,2,4-Trichloro-5-nitroben 226 3.7 3.7 3.48 4 -1.75 8(e) 8(e)-14895

87-61-6 1,2,3-Trichlorobenzene 181 4 3.9 4.05 0.9 -2.30 Sangster, 1994 Calamari, 1983

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 1.4 -2.11 Hansch et al., 1995 Calamari, 1983

CBI CBI 107 4.9 4

2.76, 

5.18 0.74 -2.16 Datasheet P04-____/P04-____

CBI CBI 230 3.2 4.3 11 -1.32 P00-____

CBI CBI 344 2.9 4.3 34 -1.01 P97-____

35148-18-6 Z-9-Dodecanol 184 4.5 4.5 0.2 -2.96 8(e)-16211

68953-84-4 1,4-Benzenediamine, N,N 274 5.7 4.6 0.017 -4.21 8(e)-13284

68953-84-4 1,4-Benzenediamine, N,N 274 5.7 4.6 0.009 -4.48 8(e)-13284

125904-11-2 Dibromostyrene 262 4.6 4.7 0.84 -2.49 8(e)-16032

CBI CBI 246 MF 4.9 3.1 -1.90 P03-____

CBI CBI 200 5.1 5.1 1.3 -2.19 P06-____; 8(e)-____

Page 29 of 52
3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-pphenylenediamine 282 5.9 5.2 0.7 -2.61 8(e)-9170

CBI CBI 258 4.2 5.3 8.4 -1.49 P00-____

SAR data not included in regression equation:

CBI CBI 250 2.7 3.2 * * P95-____

CBI CBI 465 9.3 4.9 * * L03-____

118-74-1 Hexachlorobenzene 285 5.7 5.9 5.73 * * DeBruijn et al., 1989 Calamari, 1983

CBI CBI 228 6.5 6.1 * * P98-____

CBI CBI 232 6.7 6.2 * *

P90-____, P90-____, P90-

____, S03-____

CBI CBI 260 6.8 6.4 * * P92-____

CBI CBI 525 7.2 7.1 * * P98-____

CBI CBI 425 7.5 8.2 * * P91-____

CBI CBI 431 11 10 * * L05-____

CBI CBI 311 12 11 * * P88-____

CBI CBI 868 12 13 * * P94-____

Data not included in SAR:

74-85-1 Ethylene 28 1.2 1.3 1.13 40 0.15 Hansch & Leo, 1985 VN sheet/SIDS; 72-h test

994-05-8 tert-Amyl methyl ether 102 1.6 1.9 0.11 -2.97 8FYI-1050; not verified

CBI CBI 250 mf 2.4 * * P92-____; SRC log Kow too 

101-84-8 Diphenyl ether 170 4.2 4.1 4.21 0.8 -2.33 Hansch & Leo, 1985 LeBlanc, 1984; no duration

CBI CBI 182 5 4.6 4.56 0.5 -2.60 P92-1356-1 P92-____; EC>SH2O and 14-

CBI CBI 196 5.6 5.2 0.46 -2.63 P92-____; EC>SH2O and 14-

CBI CBI 290 5.5 5.6 0.022 -4.12 P97-____; VN Flag

CBI CBI 272 7.2 6.6 1.2 -2.36 P92-____; EC>SH2O and 14-

CBI CBI 694 15 12 0.056 -4.09 P88-____; EC>SH2O

CBI CBI 210 6.2 1.2 -2.24

P92-____; EC>SH2O and 14-

day test

* indicates no effects at saturation

References: 

Calamari D, Galassi S, Setti F, and Vighi M. 1983. Toxicity of selected chlorobenzenes 

to aquatic organisms. Chemosphere 12: 253-262. 

Galassi S and Vighi M. 1981. Testing toxicity of volatile substances with algae. 

Chemosphere 10: 1123-1126. 

Hermans DC, Inniss WE, Mayfield CI. 1990. Impact of volatile aromatic hydrocarbons, 

alone and in combination, on growth of the freshwater alga Selenastrum capricornutum. 

Aquat. Toxicol. 18(2):87-100. 

Kuhns RM, Pattard KD, Pernak, Winter A. 1989. Results of the harmful effects of 

selected water pollutants (Anilines, Phenols, Aliphatic Compounds) to Daphnia magna. 

Water Res. 23(4):495-499. 

Notox BV, Freshwater algal growth inhibition test with BBSA, no. 312119, 2001 [As 

stated in the HPV Challenge Test Plan document for N-Butyl benzenesulfonamide]. 

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

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

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

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Page 30 of 52
U.S. Environmental Protection Agency (USEPA). Washington DC: Office of Pesticides 

Program, Environmental Fate and Effects Division, U.S. EPA, Washington, D.C.. 

U.S. Environmental Protection Agency (USEPA). 1990. Terpene Assessment: ORD 

Environmental Research Laboratory, Duluth, MN (ERL-D) research team. 

Van Vlaardingen, Peter LA, Steinhoff , Wilco J, de Voogt, Pim, Admiraal, Wim A. 1996. 

Property-Toxicity Relationships of Azaarenes to the green algae Scenedesmus 

acuminatus. Environmental Toxicology and Chemistry. 15(11):2035-2042. 

Wong et al.. 2001. Development of a freshwater aquatic toxicity database for ambient 

water quality criteria for methyl tertiary-butyl ether. Environmental Toxicology and 

Chemistry. 20(5):1125-1132. 

Page 31 of 52
SAR NEUTRAL ORGANICS 07/20/2006

FISH 30-d ChV 

ESTIMATED TOXICITY: 

The fish 30-d chronic values (ChV) used to develop this SAR were measured and the 

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

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

Log ChV (mmol/L) = - 0.8508 log Kow + 0.6063 

The ChV is in millimoles per liter (mM/L); N = 46 + 7; and the Coefficient of 

Determination (R2

) = 0.7393. To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Fish Chronic Value

y = -0.8508x + 0.6063

R2

 = 0.7393

n = 46 + 7

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

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

Log Kow (EPI)

Log Fish ChV (mmol/

L

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

Page 32 of 52
8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

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

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

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log 

Kow 

(M)

30-d Fish 

ChV(mg/L)

Log 30-d 

Fish ChV 

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

1122-54-9 4-Acetylpyridine 121 0.48 0.49 0.48 10.3 -1.07 Hansch & Leo, 1985 DUL

78-83-1 2-Methy-1-propanol 74 0.69 0.77 0.76 416 0.75 Hansch & Leo, 1985 DUL

110-86-1 Pyridine 79 0.65 0.8 0.65 28 -0.45 Hansch & Leo, 1985 DUL

109-99-9 Tetrahydrofuran 72 0.46 0.94 0.46 513 0.85 Hansch & Leo, 1985 DUL

108-10-1 4-Methyl-2-pentanone 100 1.3 1.2 1.31 77.4 -0.11 Tanii & Hashimoto, 1986 DUL

110-00-9 Furan 68 1.3 1.4 1.34 10 -0.83 Hansch & Leo, 1985 DUL

1634-04-4 Methyl tert-butyl ether 88 1 1.4 0.94 245 0.44 Hansch & Leo, 1985 CAS-Wong et al, 2001

107-06-2 1,2-Dichloroethane 99 1.5 1.8 1.48 40.6 -0.39 Hansch & Leo, 1985 DUL

107-06-2 1,2-Dichloroethane 99 1.5 1.8 1.48 41 -0.38 Hansch & Leo, 1985 Benoit et al.. 1982

79-00-5 1,1,2-Trichloroethane 133 2.1 2.01 1.89 27.8 -0.68 Pomona, 1987 DUL

79-00-5 1,1,2-Trichloroethane 133 2.1 2.01 1.89 9.4 -1.15 Pomona, 1987 Ahmad et al., 1984

150-78-7 p-Dimethoxybenzene 138 2.2 2.2 2.04 21.2 -0.81 Dunn et al., 1983 DUL

79-34-5 1,1,2,2-Tetrachloroethane 168 2.6 2.2 2.39 2.5 -1.83 Hansch & Leo, 1985 DUL

79-34-5 1,1,2,2-Tetrachloroethane 168 2.6 2.2 2.39 2.4 -1.84 Hansch & Leo, 1985 Ahmad et al., 1984

78-87-5 1,2-Dichloropropane 113 2.0 2.3 1.98 8.28 -1.14 Sangster, 1994 DUL

78-87-5 1,2-Dichloropropane 113 2.0 2.3 1.98 8.1 -1.14 Sangster, 1994 Benoit et al.. 1982

142-28-9 1,3-Dichloropropane 113 1.7 2.3 2 5.83 -1.29 Hansch & Leo, 1985 DUL

142-28-9 1,3-Dichloropropane 113 1.7 2.3 2 11 -1.01 Hansch & Leo, 1985 Benoit et al., 1982

108-88-3 Toluene 92 2.6 2.5 2.73 8.69 -1.02 Hansch & Leo, 1985 DUL

88-73-3 1-Chloro-2-nitrobenzene 158 2.4 2.5 2.2 0.375 -2.62 Hansch & Leo, 1985 DUL

108-90-7 2-Chlorobenzene 113 2.9 2.6 2.84 0.0067 -4.23 Sangster, 1994 CAS-SRC

111-87-5 n-Octanol 130 2.9 2.8 3 7.15 -1.26 Hansch et al., 1995 Broderius et al., 2005

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 1.63 -2.09 Hansch et al., 1995 Broderius et al., 2005

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 1.99 -2.01 Hansch et al., 1995 Broderius et al., 2005

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 1.1 -2.26 Hansch et al., 1995 Ahmad et al., 1984

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 1.09 -2.27 Hansch et al., 1995 DUL

119-61-9 Benzophenone 182 3.2 3.2 3.18 1.35 -2.13 Hansch & Leo, 1985 DUL

541-73-1 1,3-Dichlorobenzene 147 3.6 3.3 3.53 1.51 -1.99 Hansch et al., 1995 DUL

541-73-1 1,3-Dichlorobenzene 147 3.6 3.3 3.53 1.5 -1.99 Hansch et al., 1995 Carlson and Kosian, 1987

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 0.763 -2.28 Hansch et al., 1995 CAS - ETFS

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 0.751 -2.29 Hansch et al., 1995 DUL

822-86-6 trans-1,2-Dichlorocyclohexane 153 3.3 3.5 3.21 0.774 -2.30 Hansch & Leo, 1985 DUL

98-56-6 Parachloro benzo trifluoride 181 3.7 3.6 0.87 -2.32 8(e)-2491

95-75-0 3,4-Dichlorotoluene 161 4 3.8 3.95 0.108 -3.17 BioByte, 1995 DUL

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 0.689 -2.42 Hansch et al., 1995 DUL

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 0.68 -2.43 Hansch et al., 1995 Carlson, 1987

67-72-1 Hexachloroethane 237 4.6 4.0 4.14 0.109 -3.34 Hansch et al., 1995 DUL

67-72-1 Hexachloroethane 237 4.6 4.0 4.14 0.12 -3.30 Hansch et al., 1995 Ahmad et al., 1984

83-32-9 Acenaphthene 154 3.8 4.2 3.92 0.412 -2.57 Hansch & Leo, 1985 CAS-ETFS

83-32-9 Acenaphthene 154 3.8 4.2 3.92 0.199 -2.89 Hansch & Leo, 1985 DUL

83-32-9 Acenaphthene 154 3.8 4.2 3.92 0.2 -2.89 Hansch & Leo, 1985 Lemke et al., 1983

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.0063 -4.45 Hansch & Leo, 1985 CAS - ETFS

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 0.164 -3.12 Hansch, C. et al. 1995 DUL

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 0.32 -2.83 Hansch, C. et al. 1995 Carson and Kosian, 1987

CBI CBI 226 6.7 6.1 0.022 -4.01 P91-____

CBI CBI 232 6.7 6.2 0.013 -4.25

P90-____, P90-____, P90-

____, S03-____

SAR data not included in regression equation:

608-93-5 Pentachlorobenzene 285 5.2 5.17 * * Hansch et al., 1995 DUL

608-93-5 Pentachlorobenzene 285 5.2 5.17 * * Hansch et al., 1995 Carlson and Kosian, 1987

118-74-1 Hexachlorobenzene 285 5.9 5.73 * * DeBruijn, 1989 DUL

118-74-1 Hexachlorobenzene 285 5.9 5.73 * * DeBruijn, 1989 Carlson and Kosian, 1987

CBI CBI 228 6.5 6.1 * * P98-____

CBI CBI 260 6.8 6.4 * * P92-____

CBI CBI 238 7.5 6.9 * * P90-____

Data not used in SAR:

67-56-1 Methanol 32 -0.76 -0.63 -0.77 <490 <1.18 Hansch & Leo, 1985 DUL

108-10-1 4-Methyl-2-pentanone 100 1.3 1.2 1.31 <56.2 <-0.25 Tanii & Hashimoto, 1986 DUL

994-05-8 tert-Amyl methyl ether 102 1.6 1.9 310 0.48 8FYI-1052; not verified

71-43-2 Benzene 78 2.1 2.0 2.13 <1.6 <-1.69 Hansch & Leo, 1985 DUL

109-64-8 1,3-Dibromopropane 202 2.5 2.37 <0.0831 <-3.4 Hansch et al., 1995

709-98-8 Propanil 218 3.3 2.9 3.07 0.000484 -5.65 Hansch & Leo, 1985 DUL; excess toxicity

18172-67-3 (is)-(-)-B-Pinene 136 4.1 4.3 0.4 -2.53 CAS-Passino-Reader, 1995; 

18172-67-3 (is)-(-)-B-Pinene 136 4.1 4.3 0.16 -2.93 CAS-Passino-Reader, 1995; 

4795-86-2 (is)-(-)-trans-Pinane 138 4.7 4.4 0.095 -3.16 CAS-Passino-Reader, 1995; 

50-32-8 Benzo[a]pyrene 252 6 6.1 6.13 0.00008 -6.50 DeMaagd et al., 1998 ETFS; excess toxicity

8001-35-2 Toxaphene 414 4.3 6.8 0.0000367 -7.05 ETFS; excess toxicity

CBI CBI 475 10 9.6 >5.11 * * P92-465 P92-____; 56-day test

CBI CBI 971 11 14 * * P89-____; 56-day test

1336-36-3 PCBs 0.0051 ETFS; unspecified structure

* indicates no effects at saturation

Page 33 of 52
References: 

Ahmad N, Benoit D, Brooke L, Call D, Carlson A, Defoe D, Huot J, Moriarity J, Rischtor 

P, Shubat P, Veith G. 1984. Aquatic toxicity tests to characterize the hazard of volatile 

organic chemicals in water: A toxicity data summary- Parts I and II. EPA 600/3-84-009, 

U.S.EPA, MN: 103p. 

Benoit DA, Puglisi FA, Olson DL. 1982. A Fathead minnow (Pimephales promelas) early 

life stage toxicity test method evaluation and exposure to four organic chemicals. 

Environmental Pollution (Series A)28, 189-197. 

Broderius et al.. 2005. Toxicity of mixtures to the fathead minnow. Environ. Toxicol. 

Chem. 24, 2005. p.3121 

Carlson AR and Kosian PA. 1987. Toxicity of chlorinated benzenes to Fathead minnows 

(Pimephales promelas). Arch. Environ. Contam. Toxicol. 16(2):129-135. 

Lemke AE. 1983. Inter-laboratory comparison of continuous flow, early life stage testing 

with Fathead minnows. EPA-600/3-84-005, U.S. EPA, Dulut, MN: 26p. 

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

data files: University of Wisconsin-Superior (UWS) and ORD Environmental Research 

Laboratory, Duluth, MN (ERL-D) research team. Computer printout from Environmental 

Effects Branch, HERD, U.S. EPA, Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity Fact 

Sheet (ETFS). Washington DC: Office of Water, USEPA, 1400 Pennsylvania Avenue 

NW. 

Wong et al.. 2001. Development of a freshwater aquatic toxicity database for ambient 

water quality criteria for methyl tertiary-butyl ether. Environmental Toxicology and 

Chemistry. 20(5):1125-1132. 

Page 34 of 52
SAR NEUTRAL ORGANICS 07/20/2006

DAPHNID ChV 

ESTIMATED TOXICITY: 

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

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

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

Log 16-d ChV (mmol/L) = - 0.7469 log Kow + 0.1961 

The ChV is in millimoles per liter (mM/L); N = 29 + 1; and the Coefficient of 

Determination (R2

) = 0.8593. To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Daphnid Chronic Value

y = -0.7469x + 0.1961

R2

 = 0.8593

n = 29 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

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

Log Kow (EPI)

Log Daphnid ChV (mmol/

L

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

Page 35 of 52
4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

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

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

Data: 

CAS No. M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnid 

ChV (mg/L)

Log Daphnid 

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

75-05-8 Acetonitrile 41 -0.34 -0.15 -0.34 230 0.75 Hansch & Leo, 1985 Tong et al., 1996

1634-04-4 Methyl tert-butyl ether 88 1 1.4 0.94 71 -0.09 Hansch & Leo, 1985 CAS-Wetal, 2001

71-43-2 Benzene 78 2.1 2 2.13 5.2 -1.18 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

108-88-3 Toluene 92 2.6 2.5 2.73 1.4 -1.82 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

108-90-7 Monochlorobenzene 113 2.9 2.6 2.84 0.32 -2.55 Sangster, 1994 Hermens et al., 1984

1912-24-9 Atrazine 216 2.4 2.8 2.61 3.5 -1.79 Hansch et al., 1995 Oris et al.

100-41-4 Ethylbenzene 106 3.2 3 3.15 1.3 -1.91 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

108-38-3 m-Xylene 106 3.1 3.1 3.2 1.7 -1.79 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

106-43-4 4-Chlorotoluene 127 3.4 3.2 3.33 0.32 -2.60 Hansch & Leo, 1985 Hermens et al., 1984

15972-60-8 Alachlor 270 2.4 3.4 3.52 3.9 -1.84 Hansch & Leo, 1985 Oris et al.

120-82-1 1,2,4-Trichlorobenzene 182 4.2 3.9 4.02 0.1 -3.26 Hansch et al., 1995 Hermens et al., 1984

1836-75-5 Nitrofen 284 5.6 4.3 4.64 0.151 -3.27 Sangster, 1994 Oris et al.

571-58-4 1,4-Dimethylnaphthalene 156 4.3 4.3 4.37 0.1 -3.19 Hansch & Leo, 1985 8(e)-12746

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.0964 -3.27 Hansch & Leo, 1985 CAS - ETFS

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.1 -3.25 Hansch & Leo, 1985 CAS-Savino & Tanabe, 1989

4795-86-2 (is)-(-)-trans-Pinane 138 4.7 4.4 0.4 -2.54 CAS-Savino & Tanabe, 1989

4795-86-2 (is)-(-)-trans-Pinane 138 4.7 4.4 0.095 -3.16 CAS-Passino-Reader 1995

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 0.01 -4.33 Hansch & Leo, 1985 Hermens et al., 1984

23184-66-9 Butachlor 312 4 4.8 4.5 0.81 -2.59 Hansch et al., 1995 Oris et al.

206-44-0 Fluoranthene 202 5 4.9 5.2 0.043 -3.67 Hansch & Leo, 1985 Oris et al.

556-67-2 Octamethylcyclotetrasiloxan 297 7 5.1 5.1 0.0079 -4.58 TSCATS 8(e)-11820

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 0.35 -2.85 Hansch & Leo, 1985 Oris et al.

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 0.01 -4.40 Hansch & Leo, 1985 Hermens et al., 1984

CBI CBI 228 6.5 6.1 0.02 -4.06 P98-____

CBI CBI 232 6.7 6.2 0.007 -4.52 P90-____, -____, -____, S03-___

CBI CBI 260 6.8 6.4 0.003 -4.94 P92-____

CBI CBI 260 6.8 6.4 0.005 -4.72 P92-____

6742-54-7 Alkyl benzene 237 7.9 7.5 8.14 0.005 -4.68 Sherblom et al., 1992 CAS-SIDS

32534-81-9 Pentabromodiphenyl oxide 565 8.3 7.7 0.00755 -4.87 8(e)-14280

SAR data not included in regression equation:

CBI CBI 238 7.5 6.9 * * P90-____

Data not used in SAR:

CBI CBI 73 -1 -0.93 5000 1.84 P94-____; EC100

994-05-8 tert-Amyl methyl ether 102 1.6 1.9 83 -0.09 8FYI-1047; not verified

72-43-5 Methoxychlor 346 5.2 5.7 5.1 0.007 -4.69 Hansch & Leo, 1985 Oris et al.; excess toxicity

8001-35-2 Toxaphene 414 4.3 6.8 0.0000916 -6.66 ETFS; excess toxicity

CBI CBI 271 8 7.6 0.031 -3.94 P98-____; FLAG per VN

68648-87-3 Benzene, C10-16 alkyl deriv 218 9.1 8.4 9.36 0.017 -4.11 8(e)-9421 8(e)-9421; EC>SH2O

* indicates no effects at saturation

References: 

Hermans J, Canton H, Janssen P, and De Jong R. 1984. Quantitative structure-activity 

relationships and toxicity studies of mixtures of chemicals with anesthetic potency: Acute 

lethal and sublethal toxicity to Daphnia magna. Aquatic Toxicology 5: 143-154. 

Niederlehner BR, Cairns J, Smith EP. 1998. Modeling acute and chronic toxicity of 

nonpolar narcotic chemicals and mixtures to Ceriodaphnia dubia. Ecotoxicology and 

Environmental Safety. 39:136-146. 

Oris et al. 1991. Environ. Toxicol. Chem. 10, 217-224. 

Page 36 of 52
Savino JF, Tanabe LL. 1989. Sublethal effects of Phenanthrene, Nicotine, and Pinane 

on Daphnia pulex. Bull. Environ. Contam. Toxicol. 42(5):778-784. 

SIAR. 2004. SIDS Initial Assessment Report. SIAR for the 3rd SIAM. Undecylbenzene. 

Sponsor country: United States. Available at EPA docket. 

Tong Z, Huailian Z, Hongjun J. 1996. Chronic toxicity of acrylonitrile and acetonitrile to 

Daphnia magna in 14-d and 21-d toxicity tests. Bull. Environ. Contam. Toxicol. 57(4)655-

659. 

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

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

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

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Wong et al.. 2001. Development of a freshwater aquatic toxicity database for ambient 

water quality criteria for methyl tertiary-butyl ether. Environmental Toxicology and 

Chemistry. 20(5):1125-1132.

Page 37 of 52
SAR NEUTRAL ORGANICS 07/20/2006

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

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

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

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

Log ChV (mmol/L) = -0.5547 log Kow + 0.0061 

The ChV is in millimoles per liter (mM/L); N = 43 + 7; and the Coefficient of 

Determination (R2

) = 0.7187. To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for:

 Neutral Organics Class, Algal Chronic Value 

y = -0.5547x + 0.0061

R2

 = 0.7187

n = 43 + 7

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

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

Log Kow (EPI)

Log Algal ChV (mmol/

L

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

Page 38 of 52
3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

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

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

Data: 

Page 39 of 52
CAS No. Chemical Name M.W.

log 

Kow 

log 

Kow 

log 

Kow (M)

Algal 

ChV 

Log Algal 

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

CBI CBI 355 -2.8 -1.4 360 0.01 P97-____

CBI CBI 78 -1.4 -1.2 -1.35 2109 1.43 Hansch & Leo, 1985 P92-____

CBI CBI 116 0 -0.3 90 -0.11 P90-____

111-69-3 1,4-Dicyanobutane 108 -0.42 0.35 -0.32 100 -0.03 Tanii & Hashimoto, 1985 CAS-SIDS

CBI CBI 190 1.2 1.2 96 -0.30 P93-____

74-85-1 Ethylene 28 1.2 1.3 1.13 13.9 -0.30 Hansch & Leo, 1985 VN sheet/SIDS

CBI CBI 248 1.9 1.3 15.9 -1.19 P88-____

CBI CBI 248 1.9 1.3 27.3 -0.96 P88-____

CBI CBI 172 1.7 1.7 27 -0.80 P94-____

CBI CBI 271 2.1 1.9 69 -0.59 L96-____

CBI CBI 102 1.6 1.9 1.55 240 0.37 Datasheet P98-____

71-43-2 Benzene 78 2.1 2 2.13 13 -0.78 Hansch & Leo, 1985 Herman, 1990

78-87-5 1,2-Dichloropropane 113 2 2.3 1.98 5.7 -1.30 Sangster, 1994 Robert

78-87-5 1,2-Dichloropropane 113 2 2.3 1.98 6 -1.27 Sangster, 1994 Robert

3622-84-2 Benzenesulfonamide, N 213 2.5 2.3 2.1 22 -0.99 PSIDS SIDS

104-90-5 2-Picoline, 5-ethyl 121 2.5 2.4 0.689 -2.24 CAS-SIDS

108-88-3 Toluene 92 2.6 2.5 2.73 1.8 -1.71 Hansch & Leo, 1985 Herman, 1990

CBI CBI 303 MF 2.5 2.73 8.2 -1.57 NS P02-____

CBI CBI 530 2.7 2.5 103 -0.71 P98-____

104-76-7 2-Ethylhexanol 130 2.8 2.7 2 -1.81 CAS-SIDS

100-41-4 Ethylbenzene 106 3.2 3 3.15 1.4 -1.88 Hansch & Leo, 1985 Herman, 1990

95-47-6 o-Xylene 106 3.1 3.1 3.12 1.4 -1.88 Hansch & Leo, 1985 Herman, 1990

106-42-3 p-Xylene 106 3.1 3.1 3.15 1.2 -1.95 Hansch & Leo, 1985 Herman, 1990

108-38-3 m-Xylene 106 3.1 3.1 3.2 1 -2.03 Hansch & Leo, 1985 Herman, 1990

CBI CBI 221 3.4 3.2 0.82 -2.43 P92-____

85-02-9 5,6-Benzoquinoline 179 3.2 3.3 3.43 0.98 -2.26 Hansch & Leo, 1985 CAS- van Vlaardingen, 1996

106-46-7 1,4-Dichlorobenzene 147 3.6 3.3 3.44 0.57 -2.41 Hansch et al., 1995 Herman, 1990

229-87-8 Phenanthridine 179 3.2 3.3 3.48 3.15 -1.75 Hansch et al., 1995 CAS- van Vlaardingen, 1996

230-27-3 Benzo[h]quinoline 179 3.2 3.3 3.43 4.47 -1.60 Sangster, 1993 CAS- van Vlaardingen, 1996

CBI CBI 154 2.4 3.4 2.87 4.8 -1.51 Li & Perdue, 1995 P89-____

4180-23-8 trans-Anethole 148 3.3 3.4 3.09 -1.68 Dul terpene

CBI CBI 100 4.3 3.7 0.35 -2.46 P02-____

87-61-6 1,2,3-Trichlorobenzene 181 4.3 3.9 4.05 0.22 -2.92 Sangster, 1994 Calamari, 1983

120-82-1 1,2,4-Trichlorobenzene 181 4.3 3.9 4.02 0.37 -2.69 Hansch et al., 1995 Calamari, 1983

CBI CBI 107 4.9 4

2.76, 

5.18 0.46 -2.37 Datasheet P04-____/P04-____

CBI CBI 344 2.9 4.3 22 -1.19 P97-____

CBI CBI 230 3.2 4.3 2.5 -1.96 P00-____

35148-18-6 Z-9-Dodecanol 184 4.5 4.5 0.1 -3.26 8(e)-16211

CBI CBI 246 MF 4.9 1.7 -2.16 P03-____

CBI CBI 200 5.1 5.1 0.85 -2.37 P06-____; 8(e)-_____

3081-01-4

N-(1,4-dimethylpentyl)-

N'-phenyl-pphenylenediamine 282 5.9 5.2 0.3 -2.97 8(e)-9170

CBI CBI 258 4.2 5.3 5.1 -1.70 P00-____

118-74-1 Hexachlorobenzene 285 6.4 5.9 5.73 0.027 -4.02 DeBruijn et al., 1989 Calamari, 1983

SAR data not included in regression equation:

CBI CBI 465 9.3 4.9 * * L03-____

CBI CBI 232 6.7 6.2 * * P90-____, -____, -____, S03-_

CBI CBI 260 6.8 6.4 * * P92-____

CBI CBI 525 6.9 5.1 * * Rekker P00-____

CBI CBI 525 7.2 7.1 * * P98-____

CBI CBI 425 7.5 8.2 * * P91-____

CBI CBI 431 11 10 * * L05-____

Data not included in SAR:

994-05-8 tert-Amyl methyl ether 102 1.6 1.9 0.017 -3.78 8FYI-1050; not verified

CBI CBI 250 mf 2.4 * * P92-____; SRC log Kow too low

CBI CBI 290 5.5 5.6 0.012 -4.38 P97-____; VN Flag

CBI CBI 515 6.8 7 3.26 <0.100 P02-306 P02-____; inequality

* indicates no effects at saturation

References: 

Calamari D, Galassi S, Setti F, and Vighi M. 1983. Toxicity of selected chlorobenzenes 

to aquatic organisms. Chemosphere 12: 253-262. 

Galassi S and Vighi M. 1981. Testing toxicity of volatile substances with algae. 

Chemosphere 10: 1123-1126. 

United States Environmental Protection Agency (USEPA). 1991. OTS PMN ECOTOX. 

Washington, DC: USEPA, Office of Toxic Substances. 

Page 40 of 52
United States Environmental Protection Agency (USEPA). 1992. Aquatic toxicity 

database. Duluth, MN: USEPA, ERL - Duluth. 

Page 41 of 52
SAR NEUTRAL ORGANICS 07/20/2006

FISH (SW) 96-h LC50 

ESTIMATED TOXICITY: 

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

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

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

Log 96-h LC50 (mmol/L) = - 0.9129 log Kow + 1.8558 

The LC50 is in millimoles per liter (mM/L); N = 25 + 1; and the Coefficient of 

Determination (R2

) = 0.6859. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Fish Saltwater 96-h LC50

y = -0.9129x + 1.8558

R2

 = 0.6859

n = 25 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

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

Log Kow (EPI)

Log Fish Saltwater 96-h LC

5

(mmol/L)

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

Page 42 of 52
3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

If the log Kow value is greater than 5.0, or if the compound is solid and the EC50 

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

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log 

Kow (M)

Fish SW 96-h 

LC50 (mg/L)

log Fish SW 

96-h LC50 

(mmol/L) Reference (Meas. Kow) Reference (LC50)

75-09-2 Methylene chloride 85 1.3 1.3 1.25 322.9 0.58 Hansch & Leo, 1985 Zaroogian et al., 1985

98-95-3 Nitrobenzene 123 1.9 1.8 1.85 58.92 -0.32 Hansch & Leo, 1985 Zaroogian et al., 1985

79-34-5 1,1,2,2-Tetrachloroethane 168 2.6 2.2 2.39 11.883 -1.15 Hansch & Leo, 1985 Zaroogian et al., 1985

108-88-3 Toluene 92 2.6 2.5 2.73 381 0.62 Hansch & Leo, 1985 CAS-ETFS

108-90-7 Chlorobenzene 113 2.9 2.6 2.84 9.804 -1.06 Sangster, 1994 Zaroogian et al., 1985

71-55-6 1,1,1-Trichloroethane 133 2.5 2.7 2.49 70.015 -0.28 Hansch & Leo, 1985 Zaroogian et al., 1985

100-41-4 Ethylbenzene 106 3.2 3 3.15 275 0.41 Hansch & Leo, 1985 CAS-ETFS

76-01-7 1,1,1,2,2-Pentachloroethane 202 3.6 3.11 3.22 113.762 -0.25 Hansch et al., 1995 Zaroogian et al., 1985

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 9.491 -1.19 Hansch et al., 1995 Zaroogian et al., 1985

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 7.4 -1.30 Hansch et al., 1995 CAS - ETFS

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 7.2 -1.31 Hansch et al., 1995 Zaroogian et al., 1985

5541-73-1 1,3-Dichlorobenzene 147 3.5 3.3 3.43 7.715 -1.28 Hansch et al., 1995 Zaroogian et al., 1985

132-64-9 Dibenzofuran 168 4.1 3.7 4.12 1.761 -1.98 Hansch & Leo, 1985 Zaroogian et al., 1985

92-52-4 Biphenyl 154 4 3.8 3.98 4.6 -1.52 Sangster, 1993 8(e)-3066

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 20.833 -0.94 Hansch et al., 1995 Zaroogian et al., 1985

67-72-1 1,1,1,2,2,2-Hexachloroethane 237 4.6 4 4.14 1.38 -2.23 Hansch et al., 1995 Zaroogian et al., 1985

101-84-8 Diphenyl ether 170 4.2 4.1 4.21 2.35 -1.86 Hansch & Leo, 1985 Zaroogian et al., 1985

83-32-9 Acenaphthene 154 3.8 4.2 3.92 3.1 -1.70 Hansch & Leo, 1985 CAS-ETFS

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.429 -2.62 Hansch & Leo, 1985 CAS - ETFS

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.108 -3.22 Hansch & Leo, 1985 CAS - ETFS

2051-62-9 4-Chlorobiphenyl 189 4.7 4.4 4.61 0.68 -2.44 Hansch et al., 1995 8(e)-3066

2051-60-7 2-Chlorobiphenyl 189 4.5 4.4 4.53 4.1 -1.66 Hansch et al., 1995 8(e)-3066

95-94-3 1,2,4,5-Tetrachlorobenzene 216 4.8 4.6 4.64 0.784 -2.44 Hansch & Leo, 1985 Zaroogian et al., 1985

634-90-2 1,2,3,5-Tetrachlorobenzene 216 4.8 4.6 4.56 3.666 -1.77 Hansch & Leo, 1985 Zaroogian et al., 1985

143-50-0 Kepone 491 3.5 4.9 5.41 0.693 -2.85 Pomona, 1987 Zaroogian et al., 1985

SAR data not included in regression equation:

CBI CBI 519 11 10 * * P05-____

Data not used in SAR:

75-25-2 Bromoform 253 2.4 1.8 2.4 17.893 -1.15 Chem Inspect Test Inst, 1992 Zaroogian et al., 1985; excess tox

101-84-8 Diphenyl ether 170 4.2 4.1 4.21 2.4 -1.85 Hansch & Leo, 1985 LeBlanc, 1984; no duration

58-89-9 Lindane 291 3.7 4.3 3.72 0.801 -2.56 Hansch & Leo, 1985 Zaroogian et al., 1985; excess tox

72-43-5 Methoxychlor 346 5.2 5.7 5.08 0.049 -3.85 Hansch & Leo, 1985 Zaroogian et al., 1985; excess tox

8001-35-2 Toxaphene 414 4.3 6.8 0.000714 -5.76 ETFS; excess toxicity

CBI CBI 212 P92-____; no structure

References: 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity Fact 

Sheet (ETFS). Washington DC: Office of Water, USEPA, 1400 Pennsylvania Avenue 

NW. 

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

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

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

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Page 43 of 52
Zaroogian G, Heltshe JF, and Johnson M. 1985. Estimation of toxicity to marine 

species with structure activity models developed to estimate toxicity to freshwater fish. 

Aquatic Toxicology 6: 251-270. 

Page 44 of 52
SAR NEUTRAL ORGANICS 07/20/2006

MYSID SHRIMP 96-h LC50 

ESTIMATED TOXICITY: 

The saltwater mysid shrimp 96-h LC50 values used to develop this SAR were measured 

and the octanol water partition coefficients (Kow) were calculated using the computer 

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

Log 96-h LC50 (mmol/L) = - 1.1897 log Kow + 2.2651 

The LC50 is in millimoles per liter (mM/L); N = 14 + 1; and the Coefficient of 

Determination (R2

) = 0.7485. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Mysid 96-h LC50

y = -1.1897x + 2.2651

R2

 = 0.7485

n = 14 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

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

Log Kow (EPI)

Log Mysid 96-h LC50 (mmol/

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

Page 45 of 52
3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

If the log Kow value is greater than 5.0, or if the compound is solid and the EC50 

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

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log 

Kow (M)

Mysid 96-h 

LC50 (mg/L)

Log Mysid 96-

h 

LC50(mmol/L) Reference (Meas. Kow) Reference (LC50)

71-43-2 Benzene 78 2.1 2 2.13 27 -0.46 Hansch & Leo, 1985 CAS-ETFS

CBI CBI 113 2 2.2 24.79 -0.66 CBI

142-28-9 1,3-Dichloropropane 113 1.7 2.3 2 10.0702 -1.05 Hansch & Leo, 1985 Zaroogian et al., 1985

108-88-3 Toluene 92 2.6 2.5 2.73 56.3 -0.21 Hansch & Leo, 1985 CAS-ETFS

108-88-3 Toluene 92 2.6 2.5 2.73 55.5198 -0.22 Hansch & Leo, 1985 Zaroogian et al., 1985

108-90-7 Chlorobenzene 113 2.9 2.6 2.84 16.2699 -0.84 Sangster, 1994 Zaroogian et al., 1985

100-41-4 Ethylbenzene 106 3.2 3 3.15 87.6 -0.08 Hansch & Leo, 1985 CAS-ETFS

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 1.99 -1.87 Hansch et al, 1995 CAS - ETFS

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 0.4454 -2.61 Hansch et al., 1995 Zaroogian et al., 1985

83-32-9 Acenaphthene 154 3.8 4.2 3.92 0.3177 -2.69 Hansch & Leo, 1985 CAS-ETFS

83-32-9 Acenaphthene 154 3.8 4.2 3.92 0.025 -3.79 Hansch & Leo, 1985 Zaroogian et al., 1985

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.0219 -3.91 Hansch & Leo, 1985 CAS - ETFS

95-94-3 1,2,4,5-Tetrachlorobenzene 216 4.8 4.6 4.64 1.4596 -2.17 Hansch & Leo, 1985 Zaroogian et al., 1985

634-90-2 1,2,3,5-Tetrachlorobenzene 216 4.8 4.6 4.56 0.3344 -2.81 Hansch & Leo, 1985 Zaroogian et al., 1985

SAR data not included in regression equation:

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 0.1616 -3.19 Hansch & Leo, 1985 Zaroogian et al., 1985

CBI CBI 519 11 10 * * P05-____

Data not used in SAR:

994-05-8 tert-Amyl methyl ether 102 1.6 1.9 14 -0.86 8FYI-1056; not verified

101-84-8 Diphenyl ether 170 4.2 4.1 4.21 0.71 -2.38 Hansch & Leo, 1985 LeBlanc, 1984; no duration

58-89-9 Lindane 491 3.7 4.9 3.72 0.0059 -4.92 Hansch & Leo, 1985

Zaroogian et al., 1985; excess 

toxicity

8001-35-2 Toxaphene 414 4.3 6.8 0.00322 -5.11 ETFS; excess toxicity

53905-38-7 1-(8-Methoxy-4,8-dimethylno 305 7.8 8 2.83 -2.03 8(e)-9161; not verified

References: 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity Fact 

Sheet (ETFS). Washington DC: Office of Water, USEPA, 1400 Pennsylvania Avenue 

NW. 

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

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Zaroogian G, Heltshe JF, and Johnson M. 1985. Estimation of toxicity to marine 

species with structure activity models developed to estimate toxicity to freshwater fish. 

Aquatic Toxicology 6: 251-270. 

Page 46 of 52
SAR NEUTRAL ORGANICS 07/20/2006

FISH (SW) ChV 

ESTIMATED TOXICITY: 

The saltwater fish chronic values (ChV) used to develop this SAR were measured and 

the octanol water partition coefficients (Kow) were calculated using the computer 

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

Log ChV (mmol/L) = - 0.6303 log Kow + 0.3108

The ChV is in millimoles per liter (mM/L); and N = 2. To convert the ChV from mM/L to 

mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Fish (SW) ChV

y = -0.6303x + 0.3108

n =2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

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

Log Kow (EPI)

Log Fish SW ChV (mmol/L)

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

4. Ethers 

5. Alkyl halides 

Page 47 of 52
6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

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

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

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log 

Kow (M)

Fish SW 

ChV (mg/L)

Log Fish 

SW ChV 

(mmol/L)

Reference (Meas. 

Kow) Reference (ChV)

108-88-3 Toluene 92 2.6 2.5 2.73 5 -1.26 Hansch & Leo, 1985 CAS-ETFS

83-32-9 Acenaphthene 154 3.8 4.2 3.92 0.71 -2.34 Hansch & Leo, 1985 CAS-ETFS

Data not used in SAR:

8001-35-2 Toxaphene 414 4.3 6.8 0.000714 -5.76 ETFS; excess toxicity

72-43-5 Methoxychlor 346 5.2 5.7 5.08 0.017 -4.31 Hansch & Leo, 1985 Hansen & P; excess toxicity

References: 

Hansen D.J., and P.R. Parrish. 1977. Suitability of Sheepshead minnows (Cyprinodon 

variegates) for life-cycle toxicity tests. Aquatic Toxicology and Hazard Evaluation, 1st

Symposium. ASTM STP 634, Philadelphia, PA: 117-126. 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity Fact 

Sheet (ETFS). Washington DC: Office of Water, USEPA, 1400 Pennsylvania Avenue 

NW. 

Page 48 of 52
SAR NEUTRAL ORGANICS 07/20/2006

MYSID (SW) ChV 

ESTIMATED TOXICITY: 

The saltwater mysid ChV values used to develop this SAR were measured and the 

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

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

Log 16-d ChV (mmol/L) = - 1.3184 log Kow + 1.4592 

The ChV is in millimoles per liter (mM/L); and N = 2. To convert the ChV from mM/L to 

mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 565 

Graph: 

SAR for: 

Neutral Organics Class, Mysid Saltwater ChV

y = -1.3184x + 1.4592

n = 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

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

Log Kow (EPI)

Log Mysid SW ChV (mmol/

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

4. Ethers 

Page 49 of 52
5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

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

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

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log 

Kow (M)

Mysid SW 

ChV (mg/L)

Log Mysid 

SW ChV 

(mmol/L)

Reference (Meas. 

Kow) Reference (ChV)

CBI CBI 113 2 2.2 4.09 -1.44 CBI

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.0081 -4.34 Hansch & Leo, 1985 CAS - ETFS

Data not used in SAR:

8001-35-2 Toxaphene 414 4.3 6.8 0.00179 -5.36 ETFS; excess toxicity

References: 

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

environmental toxicity data from Premanufacture Notifications (PMN). 

Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 1400 

Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity 

Fact Sheet (ETFS). Washington DC: Office of Water, USEPA, 1400 

Pennsylvania Avenue NW.

Page 50 of 52
SAR NEUTRAL ORGANICS 07/20/2006

EARTHWORM 14-d LC50 

ESTIMATED TOXICITY: 

The earthworm 14-d LC50 values used to develop this SAR were measured and the 

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

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

Log 14-d LC50 (mmol/L) = - 0.1037 log Kow + 0.4476 

The LC50 is in millimoles per liter (mM/L); N = 8; and the Coefficient of Determination 

(R2

) = 0.5067. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight 

of the compound. 

Maximum Kow: 6.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Earthworm 14-d LC50

y = -0.1037x + 0.4476

R2

 = 0.5067

n = 8

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

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

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/k

g

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

Page 51 of 52
7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Earthworm 

14-d LC50 

(mg/kg)

Log 

Earthworm 14-

d LC50 

(mmol/kg) Reference (Meas. Kow) Reference (LC50)

98-95-3 Nitrobenzene 123 1.9 1.8 1.85 319 0.41 Hansch & Leo, 1985 Neuhauser, 1986

78-87-5 1,2-Dichloropropane 113 2.0 2.3 1.98 127 0.05 Sangster, 1994 Neuhauser, 1985

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 229 0.19 Hansch et al., 1995 Van Gestel et al., 1991

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 197 0.04 Hansch et al., 1995 Neuhauser, 1986

87-61-6 1,2,3-Trichlorobenzene 181 4 3.9 4.05 134 -0.13 Sangster, 1994 Van Gestel et al., 1991

86-73-7 Fluorene 166 4.1 4.0 4.18 173 0.02 Hansch et al., 1995 Neuhauser, 1985

634-66-2 1,2,3,4-Tetrachlorobenzen 216 4.6 4.6 4.6 223 0.01 Hansch, C. et al. 1995 Van Gestel et al., 1991

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 238 -0.02 Hansch & Leo, 1985 Van Gestel et al., 1991

SAR data not included in regression equation:

Data not included in SAR:

* indicates no effects at saturation

References: 

Belfroid et al.. 1995. Hydrophobic Organic Chemicals in Earthworms. Environ. Sci. & 

Pollut. Res. 2(1):11 (data from Van Gestel et al., 1991) 

Neuhauser, E.F., Durkin, P.R., Malecki, M.R. and Anatra, M. 1986. Comparative toxicity 

of ten organic chemicals to four earthworm species. Comp. Biochem. Physiol. 83C: 197-

200. 

Neuhauser, E.F., Loehr, R.C., Malecki, M.R., Milligan, D.L. and Durkin, P.R. 1985. The 

toxicity of selected organic chemicals to the earthworm Eisenia fetida. Journal of 

Environmental Quality 14: 383-388. 

Page 52 of 52