******************************************************************************************************** * Training set of chemicals used for developing a 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 "2,4,5-Trichlorophenol" 95-95-4 OC1=C(Cl)C=C(Cl)C(Cl)=C1 3.45 2.63 2 "2,4,6-Trichlorophenol" 88-06-2 OC1=C(Cl)C=C(Cl)C=C1Cl 3.45 2.54 3 "2,4-Dichlorophenol" 120-83-2 OC1=C(Cl)C=C(Cl)C=C1 2.8 1.8 4 2-Aminoethanol 141-43-5 NCCO -1.61 -0.51 5 2-Methylphenol 95-48-7 CC1=C(O)C=CC=C1 2.06 1.11 6 "3,4-Dichloroaniline" 95-76-1 NC1=CC(Cl)=C(Cl)C=C1 2.37 1.92 7 3-Methylphenol 108-39-4 CC1=CC=CC(O)=C1 2.06 1.08 8 "4-Chloro-3,5-dimethylphenol" 88-04-0 CC1=CC(O)=CC(C)=C1Cl 3.25 2.31 9 4-Chloroaniline 106-47-8 NC1=CC=C(Cl)C=C1 1.72 1.06 10 4-Chlorophenol 106-48-9 OC1=CC=C(Cl)C=C1 2.16 1.83 11 4-Methoxyphenol 150-76-5 COC1=CC=C(O)C=C1 1.59 0.64 12 4-Methylphenol 106-44-5 CC1=CC=C(O)C=C1 2.06 1.14 13 4-Nitrophenol 100-02-7 OC1=CC=C(C=C1)[N+]([O-])=O 1.91 1.25 14 Catechol 120-80-9 OC1=C(O)C=CC=C1 1.03 1.09