# 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 coe fficients (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 K ow 

# + 1.6467

The LC50 is in millimoles per liter (mM/L); N = 327 + 61; and the Coefficient of Determination (R 2 

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

Maximum K ow 

# : 5.0 Maximum MW: 1000

Graph:



# SAR for: Neutral Organics Class, Fish 96-h LC50

y = -0.8799x + 1.6467

R 2 

## = 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

# 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 10 X, 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

### 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 DUL121-69-7 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. 199 2 DUL 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 DUL498-66-8 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., 19 9 DUL 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)-3066112-30-1 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., 19 9 DUL 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, 19 8 DUL 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)-89013081-01-4 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 lo w 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.

# 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 B ulletin 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 3 rd 

# SIAM. 2-Ethylhexanol. Sponsor country: United States and Sweden. Available at EPA docket.

SIAR. 1993. SIDS Initial Assessment Report. SIAR for the 13 th 

# SIAM. N,N-Dimethylacetamide.. Sponsor country: Italy. Available at EPA docket.

SIAR. 2005. SIDS Initial Assessment Report. SIAR for the 17 th 

# SIAM. 1-(2-Butoxy-1- methylethoxy)propan-2-ol. Sponsor country: United States. Available at EPA docket.

U.S. Environmental Protection Agency (USE PA). 1992. Environmental Toxicity Fact Sheet (ETFS). Washington DC: Office of W ater, USEPA, 1400 Pennsylvania Avenue NW.

United States Environmental Protection Agency (USEPA). 1998. Re-registration Eligibility Decision (R ED) Document -Diphenylamine. Washington, DC: USEPA, OPPT. USEPA 738-R94-026. Available at http://www.epa.gov/R EDS/2210red.pdf as of Dec. 2007.

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

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 criter ia for methyl tertiary-butyl ether. Environmental Toxicology and Chemistry. 20(5):1125-1132.

# 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 coefficie nts (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 K ow 

# + 1.6375

The LC50 is in millimoles per liter (mM/L); N = 70 + 5; and the Coefficient of Determination (R 2 

# ) = 0.9173. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound.

Maximum K ow 

# : 6.0 Maximum MW: 1000

Graph:



# SAR for: Neutral Organics Class, Fish 14-d LC50

y = -0.8729x + 1.6375

R 2 

# = 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 LC50(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 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 solub ility 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

### 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 t oxicity 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 Pre manufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.)

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W.

# SAR 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 wat er 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 K ow 

# ) + 1.2695

The LC50 is in millimoles per liter (mM/L); N = 115 + 37; and the Coefficient of Determination (R 2 

# ) = 0.7712. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound.

Maximum K ow 

# : 5.0 Maximum MW: 1000

Graph:



# SAR for: Neutral Organics Class, Daphnid 48-h LC50

y = -0.8157x + 1.2695

R 2 

## = 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

# 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 solub ility 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/dichloro m 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., 198496-18-4 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-phenylen e 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)-13284CBI 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 m agna 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 relationship s 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 wat er 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 na rcotic chemicals and mixtures to Ceriodaphnia dubia . Ecotoxicology and Environmental Safety. 39:136-146.

Notox BV, Acute toxicity study in Daphnia m agna 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.

# Parkhurst BR, Bradshaw AS, Forte JL, Wright GP. 1981. The chronic toxicity to Daphnia magna of acridine, a rep resentative 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 T echnical 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 co mpounds 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 m agna 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: Offi ce of Water, USEPA, 1400 Pennsylvania Avenue NW.

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from Pre manufacture 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 Environmen tal Research Laboratory, Duluth, MN (ERL-D) research team.

United States Environmental Protection Agency (USEPA). 1998. Re-registration Eligibility De cision (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 qualit y criteria for methyl tertiary-butyl ether. Environmental Toxicology and Chemistry. 20(5):1125-1132.

# 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 wat er 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 K ow 

# + 0.5687

The EC50 is in millimoles per liter (mM/L); N = 51 + 11; and the Coefficient of Determination (R 2 

# ) = 0.5956. To convert the EC50 from mM/L to mg/L, multiply by the molecular weight of the compound.

Maximum K ow 

# : 6.4 Maximum MW: 1000

Graph:



# SAR for: Neutral Organics Class, Algal 96-h EC50

y = -0.6271x + 0.5687

R 2 

## = 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

# 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 solub ility 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 1.9 8 172 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 -2.0 6 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-nitrobe n 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)-____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 or ganisms. Chemosphere 12: 253-262.

Galassi S and Vighi M. 1981. Testing toxicity of volatile substances with algae. Chemosphe re 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 wat er 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 Pre manufacture 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). 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 Environmen tal Research Laboratory, Duluth, MN (ERL-D) research team.

Van Vlaardingen, Peter LA, Steinhoff , Wilco J, de Voogt, Pim, Admiraal, Wim A. 1996. Property-To xicity 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 qualit y criteria for methyl tertiary-butyl ether. Environmental Toxicology and Chemistry. 20(5):1125-1132.

# 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 wat er 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 K ow 

# + 0.6063

The ChV is in millimoles per liter (mM/L); N = 46 + 7; and the Coefficient of Determination (R 2 

# ) = 0.7393. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound.

Maximum K ow 

# : 8.0 Maximum MW: 1000

Graph:



# SAR for: Neutral Organics Class, Fish Chronic Value

y = -0.8508x + 0.6063

R 2



## = 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

# 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

# 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 t oxicity 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 to xicity 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, 2 005. 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 f low, early life stage testing with Fathead minnows. EPA-600/3-84-005, U.S. EPA, Dulut, MN: 26p.

U.S. Environmental Protection Agency (USE PA). 1990. Summary of stru cture-activity data files: University of Wisconsin-Super ior (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: Offi ce of Water, USEPA, 1400 Pennsylvania Avenue NW.

Wong et al.. 2001. Development of a freshwater aquatic toxicity database for ambient water qualit y criteria for methyl tertiary-butyl ether. Environmental Toxicology and Chemistry. 20(5):1125-1132.

# 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 coefficie nts (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 K ow 

# + 0.1961

The ChV is in millimoles per liter (mM/L); N = 29 + 1; and the Coefficient of Determination (R 2 

# ) = 0.8593. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound.

Maximum K ow 

# : 8.0 Maximum MW: 1000

Graph:



# SAR for: Neutral Organics Class, Daphnid Chronic Value

y = -0.7469x + 0.1961

R 2 

## = 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

# 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-Pi nane 138 4.7 4.4 0.4 -2.54 CAS-Savino & Tanabe, 1989 4795-86-2 (is)-(-)-trans-Pi nane 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 Octamethylcyclotetrasiloxa n 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 deri v 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 relationship s 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 na rcotic chemicals and mixtures to Ceriodaphnia dubia . Ecotoxicology and Environmental Safety. 39:136-146.

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

# 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 3 rd 

# 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 ma gna 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 Pre manufacture 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 qualit y criteria for methyl tertiary-butyl ether. Environmental Toxicology and Chemistry. 20(5):1125-1132.

# 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 wat er 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 K ow 

# + 0.0061

The ChV is in millimoles per liter (mM/L); N = 43 + 7; and the Coefficient of Determination (R 2 

# ) = 0.7187. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound.

Maximum K ow 

# : 8.0 Maximum MW: 1000

Graph:



# SAR for: Neutral Organics Class, Algal Chronic Value

y = -0.5547x + 0.0061

R 2 

## = 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

# 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:

### 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 lo w 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 or ganisms. Chemosphere 12: 253-262.

Galassi S and Vighi M. 1981. Testing toxicity of volatile substances with algae. Chemosphe re 10: 1123-1126.

United States Environmental Protection Agency (USEPA). 1991. OTS PMN ECOTOX. Washington, DC: USEPA, Office of Toxic Substances.

# United States Environmental Protection Agency (USEPA). 1992. Aquatic toxicity database. Duluth, MN: USEPA, ERL - Duluth.

# 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 wat er 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 K ow 

# + 1.8558

The LC50 is in millimoles per liter (mM/L); N = 25 + 1; and the Coefficient of Determination (R 2 

# ) = 0.6859. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound.

Maximum K ow 

# : 5.0 Maximum MW: 1000

Graph:



# SAR for: Neutral Organics Class, Fish Saltwater 96-h LC50

y = -0.9129x + 1.8558

R 2



## = 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 LC5(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 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 solub ility 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 to x 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 to x 72-43-5 Methoxychlor 346 5.2 5.7 5.08 0.049 -3.85 Hansch & Leo, 1985 Zaroogian et al., 1985; excess to x 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: Offi ce of Water, USEPA, 1400 Pennsylvania Avenue NW.

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

# Zaroogian G, Heltshe JF, and Johnson M. 1985. Estimation of toxicity to marine species with structure activity models developed to estimate toxicity to freshwater fish. Aquatic Toxicology 6: 251-270.

# SAR 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 octa nol 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 K ow 

# + 2.2651

The LC50 is in millimoles per liter (mM/L); N = 14 + 1; and the Coefficient of Determination (R 2 

# ) = 0.7485. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound.

Maximum K ow 

# : 5.0 Maximum MW: 1000

Graph:



# SAR for: Neutral Organics Class, Mysid 96-h LC50

y = -1.1897x + 2.2651

R 2 

## = 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

# 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 solub ility 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-dimethyln o 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: Offi ce 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.

# 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 K ow 

# + 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 mo lecular weight of the compound.

Maximum K ow 

# : 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

# 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) f or life-cycle toxicity tests. Aquatic Toxicology and Hazard Evaluation, 1 st 

# Symposium. ASTM STP 634, Philadelphia, PA: 117-126.

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity Fact Sheet (ETFS). Washington DC: Offi ce of Water, USEPA, 1400 Pennsylvania Avenue NW.

# 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 wat er 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 K ow 

# + 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 mo lecular weight of the compound.

Maximum K ow 

# : 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

# 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 Pr emanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.)

U.S. Environmental Prot ection Agency (USEPA). 1992. Environmental Toxicity Fact Sheet (ETFS). Washington DC: Office of Water, USEPA, 1400 Pennsylvania Avenue NW.

# 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 wat er 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 K ow 

# + 0.4476

The LC50 is in millimoles per liter (mM/L); N = 8; and the Coefficient of Determination (R 2 

# ) = 0.5067. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound.

Maximum K ow 

# : 6.0 Maximum MW: 1000

Graph:

SAR for: Neutral Organics Class, Earthworm 14-d LC50

y = -0.1037x + 0.4476

R 2 

## = 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/kg



# 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 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-Tetrachlorobenze n 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 organ ic chemicals to the earthworm Eisenia fetida . Journal of Environmental Quality 14: 383-388.