************************************************************************************************************* * Training set of chemicals used for developing a non polar narcosis QSAR for fathead minnow acute toxicity * ************************************************************************************************************* -------------------------------------------------------------------------------------------------------------------- Data extracted from : Russom, C. L.; Bradbury, S. P.; Broderius, S. J.; Hammermeister, D. E.; Drummond, R. A. Predicting modes of toxic action from chemical structure: acute toxicity in the fathead minnow (Pimephales promelas). Environmental Toxicology and Chemistry 1997, 16, 948–967. Raevsky, O. A.; Grigor'ev, V. Y.; Weber, E. E.; Dearden, J. C. Classification and quantification of the toxicity of chemicals to guppy, fathead minnow and rainbow trout: part 1. nonpolar narcosis mode of action. QSAR Comb. Sci. 2008, 27, 274-1281. ------------------------------------------------------------------------------------------------------------------- See http://www.inchemicotox.org/ for more information ------------------------------------------------------------------------------------------------------------------- No. Name CAS SMILES log P log(1/LC50) M 1 2-Ethylpyridine 100-71-0 CCC1=CC=CC=N1 1.84 -3.59 2 1-Bromopropane 106-94-5 CCCBr 2.16 -2.74 3 "1,2-Dichloroethane" 107-06-2 ClCCCl 1.83 -3.14 4 Propionitrile 107-12-0 CCC#N 0.35 -4.44 5 "2-Methyl-2,4-pentanediol" 107-41-5 CC(O)CC(C)(C)O 0.58 -4.96 6 2-Pentanone 107-87-9 CCCC(C)=O 0.75 -4.16 7 4-Methyl-2-pentanone 108-10-1 CC(C)CC(=O)C 1.16 -3.72 8 Chlorobenzene 108-90-7 C1=CC=C(C=C1)Cl 2.64 -2.18 9 Cyclohexanol 108-93-0 C1CCC(CC1)O 1.64 -3.85 10 2-Picoline 109-06-8 CC1=NC=CC=C1 1.35 -3.98 11 1-Bromobutane 109-65-9 CCCCBr 2.65 -2.43 12 2-Heptanone 110-43-0 CCCCCC(C)=O 1.73 -3.06 13 2-Octanone 111-13-7 CCCCCCC(=O)C 2.22 -2.45 14 1-Bromohexane 111-25-1 CCCCCCBr 3.63 -1.32 15 1-Hexanol 111-27-3 CCCCCCO 1.82 -2.98 16 1-Bromooctane 111-83-1 CCCCCCCCBr 4.61 -0.64 17 1-Octanol 111-87-5 CCCCCCCCO 2.81 -2.02 18 2-Undecanone 112-12-9 CCCCCCCCCC(C)=O 3.69 -0.94 19 1-Decanol 112-30-1 CCCCCCCCCCO 3.79 -1.18 20 2-Methyl-3-butyn-2-ol 115-19-5 CC(C)(O)C#C 0.45 -4.59 21 "2,2,2-Trichloroethanol" 115-20-8 OCC(Cl)(Cl)Cl 1.21 -3.3 22 "1,2,4-Trichlorobenzene" 120-82-1 ClC1=CC(Cl)=C(Cl)C=C1 3.93 -1.22 23 "N,N-Dimethylaniline" 121-69-7 CN(C)C1=CC=CC=C1 2.17 -2.72 24 Diphenylamine 122-39-4 N(C1=CC=CC=C1)C1=CC=CC=C1 3.29 -1.35 25 2-Phenoxyethanol 122-99-6 OCCOC1=CC=CC=C1 1.1 -3.4 26 Tetrachloroethene 127-18-4 Cl\C(Cl)=C(\Cl)Cl 2.97 -2 27 "2,3,4-Trimethoxyacetophenone" 13909-73-4 COC1=CC=C(C(C)=O)C(OC)=C1OC 1.18 -2.98 28 "1,3-Dichloropropane" 142-28-9 C(CCl)CCl 2.32 -2.99 29 1-Nonanol 143-08-8 CCCCCCCCCO 3.3 -1.6 30 "2,2,5,5-Tetramethyltetrahydrofuran" 15045-43-9 CC1(C)CCC(C)(C)O1 2.68 -3.12 31 "2,6-Dichlorobenzamide" 2008-58-4 NC(=O)C1=C(Cl)C=CC=C1Cl 0.9 -3.39 32 "2,4-Dichloroacetophenone" 2234-16-4 CC(=O)C1=C(Cl)C=C(Cl)C=C1 2.96 -1.79 33 "2,6-Diisopropylaniline" 24544-04-5 CC(C)C1=CC=CC(C(C)C)=C1N 3.99 -1.94 34 "2,3-Dihydrobenzofuran" 496-16-2 C1CC2=C(O1)C=CC=C2 2.51 -2.83 35 Urethane 51-79-6 CCOC(N)=O -0.02 -4.77 36 "1,3-Dichlorobenzene" 541-73-1 C1=CC(=CC(=C1)Cl)Cl 3.28 -1.74 37 "2,6-Dimethoxytoluene" 5673-07-047 COC1=CC=CC(OC)=C1C 2.7 -2.12 38 2-Hexanone 591-78-6 CCCCC(C)=O 1.24 -3.63 39 "2,4-Hexadiene" 592-46-1 C\C=C\C=C\C 2.86 -2.39 40 Diethylether 60-29-7 CCOCC 1.05 -4.54 41 "2,5-Dimethylfuran" 625-86-5 CC1=CC=C(C)O1 2.46 -2.87 42 1-Bromoheptane 629-04-9 CCCCCCCBr 4.12 -0.91 43 Ethanol 64-17-5 CCO -0.14 -5.5 44 Methanol 67-56-1 CO -0.63 -5.96 45 2-Propanol 67-63-0 CC(C)O 0.28 -5.16 46 Chloroform 67-66-3 ClC(Cl)Cl 1.52 -2.77 47 Hexachloroethane 67-72-1 ClC(Cl)(Cl)C(Cl)(Cl)Cl 4.03 -0.78 48 1-Butanol 71-36-3 CCCCO 0.84 -4.37 49 Benzene 71-43-2 C1=CC=CC=C1 1.99 -2.35 50 "1,1,1-Trichloroethane" 71-55-6 CC(Cl)(Cl)Cl 2.68 -2.55 51 Dichloromethane 75-09-2 C(Cl)Cl 1.34 -3.59 52 "3,3-Dimethyl-2-butanone" 75-97-8 CC(=O)C(C)(C)C 1.13 -2.94 53 Pentachloroethane 76-01-7 C(C(Cl)(Cl)Cl)(Cl)Cl 3.11 -1.57 54 1-Ethynyl-cyclohexanol 78-27-3 OC1(CCCCC1)C#C 1.81 -3.31 55 "1,2-Dichloropropane" 78-87-5 CC(CCl)Cl 2.25 -3.05 56 "1,1,2-Trichloroethane" 79-00-5 ClCC(Cl)Cl 2.01 -2.79 57 Trichloroethene 79-01-6 Cl\C=C(\Cl)Cl 2.47 -2.53 58 "1,1,2,2-Tetrachloroethane" 79-34-5 C(C(Cl)Cl)(Cl)Cl 2.19 -2.08 59 2-Nonanone 821-55-6 CCCCCCCC(C)=O 2.71 -2.03 60 Naphthalene 91-20-3 C1=CC2=CC=CC=C2C=C1 3.17 -1.68 61 "N,N-Diethylaniline" 91-66-7 CN(C)C1=CC=CC=C1 2.17 -2.04 62 4-Phenylpyridine 939-23-1 C1=CC=C(C=C1)C1=CC=NC=C1 2.57 -2.02 63 "1,2-Dichlorobenzene" 95-50-1 ClC1=C(Cl)C=CC=C1 3.28 -1.81 64 "3,4-Dichlorotoluene" 95-75-0 CC1=CC=C(Cl)C(Cl)=C1 3.83 -1.26 65 "1,2,3-Trichloropropane" 96-18-4 ClCC(Cl)CCl 2.5 -2.59 66 Acetophenone 98-86-2 CC(=O)C1=CC=CC=C1 1.67 -3.13