********************************************************************************************************* * Training set of chemicals used for developing a 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 1-Naphthol 90-15-3 OC1=C2C=CC=CC2=CC=C1 2.69 -1.51 2 "2,3,4,5-Tetrachlorophenol" 4901-51-3 OC1=CC(Cl)=C(Cl)C(Cl)=C1Cl 4.09 -0.25 3 "2,3,4-Trichloroaniline" 634-67-3 NC1=CC=C(Cl)C(Cl)=C1Cl 3.01 -1.27 4 "2,3,6-Trimethylphenol" 2416-94-6 CC1=CC=C(C)C(O)=C1C 3.15 -1.78 5 "2,4,5-Trichlorophenol" 95-95-4 OC1=C(Cl)C=C(Cl)C(Cl)=C1 3.45 -0.75 6 "2,4,6-Trichlorophenol" 88-06-2 OC1=C(Cl)C=C(Cl)C=C1Cl 3.45 -1.67 7 "2,4-Dichlorophenol" 120-83-2 OC1=C(Cl)C=C(Cl)C=C1 2.8 -1.68 8 "2,4-Dimethylphenol" 105-67-9 CC1=CC(C)=C(O)C=C1 2.61 -2.13 9 2-Allylphenol 1745-81-9 OC1=CC=CC=C1CC=C 2.91 -1.99 10 2-Amino-5-bromopyridine 1072-97-5 NC1=CC=C(Br)C=N1 1.42 -3.84 11 2-Chloro-4-methylaniline 615-65-6 CC1=CC(Cl)=C(N)C=C1 2.27 -2.4 12 2-Chloro-4-nitroaniline 121-87-9 NC1=C(Cl)C=C(C=C1)[N+]([O-])=O 2.12 -2.07 13 2-Chloroaniline 95-51-2 NC1=C(Cl)C=CC=C1 1.72 -1.65 14 2-Chlorophenol 95-57-8 OC1=C(Cl)C=CC=C1 2.16 -1.95 15 2-Cyanopyridine 100-70-9 N#CC1=NC=CC=C1 0.35 -3.84 16 2-Methylphenol 95-48-7 CC1=C(O)C=CC=C1 2.06 -2.11 17 2-Phenylphenol 90-43-7 OC1=C(C=CC=C1)C1=CC=CC=C1 3.28 -1.56 18 "3,4-Dichloroaniline" 95-76-1 NC1=CC(Cl)=C(Cl)C=C1 2.37 -1.67 19 3-Benzyloxyaniline 1484-26-0 NC1=CC=CC(OCC2=CC=CC=C2)=C1 2.86 -1.66 20 "3-Cyano-4,6-dimethyl-2-hydroxypyridine" 769-28-8 CC1=CC(C)=C(C#N)C(O)=N1 2.27 -3.03 21 3-Methoxyphenol 150-19-6 COC1=CC(O)=CC=C1 1.59 -2.78 22 3-Trifluoromethyl-4-nitrophenol 88-30-2 OC1=CC=C(C(=C1)C(F)(F)F)[N+]([O-])=O 2.87 -1.64 23 4-Acetylpyridine 1122-54-9 CC(=O)C1=CC=NC=C1 0.49 -3.14 24 4-Amino-2-nitrophenol 119-34-6 NC1=CC(=C(O)C=C1)[N+]([O-])=O 0.64 -2.37 25 4-Bromoaniline 106-40-1 NC1=CC=C(Br)C=C1 1.97 -2.44 26 4-Butylaniline 104-13-2 CCCCC1=CC=C(N)C=C1 3.1 -1.83 27 4-Chloro-3-methylphenol 59-50-7 CC1=CC(O)=CC=C1Cl 2.7 -1.58 28 4-Chloroaniline 106-47-8 NC1=CC=C(Cl)C=C1 1.72 -2.39 29 4-Chlorophenol 106-48-9 OC1=CC=C(Cl)C=C1 2.16 -1.68 30 4-Decylaniline 37529-30-9 CCCCCCCCCCC1=CC=C(N)C=C1 6.04 0.58 31 4-Ethoxy-2-nitroaniline 616-86-4 CCOC1=CC=C(N)C(=C1)[N+]([O-])=O 2.59 -2.15 32 4-Ethylaniline 589-16-2 CCC1=CC=C(N)C=C1 2.11 -2.78 33 4-Methoxyphenol 150-76-5 COC1=CC=C(O)C=C1 1.59 -2.95 34 4-Methylaniline 106-49-0 CC1=CC=C(N)C=C1 1.62 -3.17 35 4-Nitrobenzamide 619-80-7 NC(=O)C1=CC=C(C=C1)[N+]([O-])=O 0.56 -2.9 36 4-Nitrophenol 100-02-7 OC1=CC=C(C=C1)[N+]([O-])=O 1.91 -2.51 37 4-Phenoxyphenol 831-82-3 OC1=CC=C(OC2=CC=CC=C2)C=C1 3.57 -1.42 38 4-Picoline 108-89-4 CC1=CC=NC=C1 1.35 -3.64 39 4-tert-Butylphenol 98-54-4 CC(C)(C)C1=CC=C(O)C=C1 3.42 -1.54 40 4-ter-Pentylphenol 80-46-6 CCC(C)(C)C1=CC=C(O)C=C1 3.91 -1.2 41 6-Chloro-2-pyridinol 16879-02-0 [H]OC1=NC(Cl)=CC=C1 1.72 -3.22 42 Aniline 62-53-3 NC1=CC=CC=C1 1.08 -3.05 43 Catechol 120-80-9 OC1=C(O)C=CC=C1 1.03 -1.92