************************************************************************************************************* * Training set of chemicals used for developing a non polar narcosis QSAR for rainbow trout acute toxicity * ************************************************************************************************************* -------------------------------------------------------------------------------------------------------------------- Data extracted from : http://cfpub.epa.gov/ecotox/ 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 Ethylbenzene 100-41-4 CCC1=CC=CC=C1 3.03 -1.60 2 4-Xylene 106-42-3 CC1=CC=C(C)C=C1 3.09 -1.39 3 "1,4-Dichlorobenzene" 106-46-7 ClC1=CC=C(Cl)C=C1 3.28 -0.88 4 "1,2-Dichloroethane" 107-06-2 ClCCCl 1.83 -2.36 5 "2-Methyl-2,4-pentanediol" 107-41-5 CC(O)CC(C)(C)O 0.58 -4.90 6 3-Xylene 108-38-3 CC1=CC(C)=CC=C1 3.09 -1.90 7 Toluene 108-88-3 CC1=CC=CC=C1 2.54 -1.80 8 Chlorobenzene 108-90-7 ClC1=CC=CC=C1 2.64 -1.62 9 1-Octanol 111-87-5 CCCCCCCCO 2.81 -2.13 10 2-(2-Ethoxyethoxy)ethanol 111-90-0 CCOCCOCCO -0.69 -5.00 11 2-Undecanone 112-12-9 CCCCCCCCCC(C)=O 3.69 -1.25 12 1-Decanol 112-30-1 CCCCCCCCCCO 3.79 -1.39 13 "2,2,2-Trichloroethanol" 115-20-8 OCC(Cl)(Cl)Cl 1.21 -3.19 14 "1,2,4-Trichlorobenzene" 120-82-1 ClC1=CC(Cl)=C(Cl)C=C1 3.93 -0.93 15 Tetrachloroethene 127-18-4 Cl\C(Cl)=C(\Cl)Cl 2.97 -1.55 16 "2,6-Dichlorobenzamide" 2008-58-4 NC(=O)C1=C(Cl)C=CC=C1Cl 0.9 -3.09 17 Pentachlorobenzene 608-93-5 ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl 5.22 -0.03 18 Ethanol 64-17-5 CCO -0.14 -5.35 19 Methanol 67-56-1 CO -0.63 -5.80 20 2-Propanone 67-64-1 CC(C)=O -0.24 -5.43 21 Chloroform 67-66-3 ClC(Cl)Cl 1.52 -2.27 22 Hexachloroethane 67-72-1 ClC(Cl)(Cl)C(Cl)(Cl)Cl 4.03 -0.55 23 Benzene 71-43-2 C1=CC=CC=C1 1.99 -2.44 24 "1,1,1-Trichloroethane" 71-55-6 CC(Cl)(Cl)Cl 2.68 -2.59 25 2-Methyl-1-propanol 78-83-1 CC(C)CO 0.77 -4.25 26 Trichloroethene 79-01-6 Cl\C=C(\Cl)Cl 2.47 -2.50 27 "1,2,3-Trichlorobenzene" 87-61-6 ClC1=CC=CC(Cl)=C1Cl 3.93 -0.59 28 2-Xylene 95-47-6 CC1=C(C)C=CC=C1 3.09 -1.88 29 "1,2-Dichlorobenzene" 95-50-1 ClC1=C(Cl)C=CC=C1 3.28 -1.03 30 "1,2,4,5-Tetrachlorobenzene" 95-94-3 ClC1=CC(Cl)=C(Cl)C=C1Cl 4.57 -0.74