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Seward, J.R.; Cronin, M.T.D.; Schultz, T.W. The effect of precision of molecular orbital descriptors on toxicity modeling of selected pyridines. SAR QSAR Environ. Res. 2002, 13, 2, 325–340.

38 compounds | Property pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

ID Name pIGC50 Details
1 1,2-Bis (4-pyridyl)ethane -0.03 View
2 2,3,5,6-Tetrachloro-4-pyridinethiol 1.37 View
3 2,4-Dihydroxypyridine -1.46 View
4 2,6-Diaminopyridine -0.59 View
5 2,6-Dichloro-3-nitropyridine 2.03 View
6 2,6-Dihydroxy-4-methyl-3-pyridine carbonitrile NTAS View
7 2,6-Diphenylpyridine NTAS View
8 2,6-Pyridinecarboxylic acid 0.12 View
9 2-Amino-3-hydroxypyridine 0.05 View
10 2-Amino-3-nitropyridine -0.01 View
11 2-Amino-3-picoline -0.57 View
12 2-Amino-5-chloropyridine -0.03 View
13 2-Chloro-3,5-dinitropyridine 2.64 View
14 2-Chloro-5-nitropyridine 0.80 View
15 2-Chloro-6-methoxy-3-nitropyridine 1.36 View
16 2-Cyanopyridine -0.83 View
17 2-Hydroxy-6-methylpyridine -1.35 View
18 2-Methoxy-5-nitropyridine -0.01 View
19 3,5-Dibromopyridine 0.32 View
20 3-Bromopyridine -0.49 View
21 3-Chloropyridine -0.81 View
22 3-Cyano-4,6-dimethyl-2-hydroxylpyridine -0.70 View
23 3-Hydroxy-6-methyl-2-nitropyridine 0.39 View
24 3-Phenylpyridine 0.47 View
25 4,4'-Dipyridyl 0.21 View
26 4-Acetylpyridine -0.87 View
27 4-Aminopyridine -0.44 View
28 4-Benzylpyridine 0.65 View
29 4-Bromophenyl-3-pyridylketone 0.82 View
30 4-Ethylpyridine -0.46 View
31 4-Hydroxypyridine -1.59 View
32 4-Nitropyridine 0.41 View
33 4-Pyridinealdoxime -0.55 View
34 5-Chloro-2,3-pyridinediol 0.57 View
35 5-Chloro-2-pyridinol -0.75 View
36 5-Ethyl-2-methyl pyridine -0.18 View
37 Pentachloropyridine 1.68 View
38 Pyridine -1.27 View

Bibliography

  1. Seward, J. R.; Cronin, M. T. D.; Schultz, T. W. The effect of precision of molecular orbital descriptors on toxicity modeling of selected pyridines. SAR QSAR Environ. Res. 2002, 13, 325–340. http://dx.doi.org/10.1080/10629360290002802

  2. Schultz, T. W.; Moulton, B. A. Structure-activity relationships of selected pyridines: I. Substituent constant analysis. Ecotox. Environ. Safe. 1985, 10, 97–111. http://dx.doi.org/10.1016/0147-6513(85)90011-9

  3. Schultz, T. W.; Applehans, F. M. Correlations for the acute toxicity of multiple nitrogen substituted aromatic molecules. Ecotox. Environ. Safe. 1985, 10, 75–85. http://dx.doi.org/10.1016/0147-6513(85)90009-0

  4. Schultz, T. W.; Dawson, D. A.; Lin, D. T. Comparative toxicity of selected nitrogen-containing aromatic compounds in the Tetrahymena pyriformis and Pimephales promelas test systems. Chemosphere 1989, 18, 2283–2291.

  5. Schultz, T. W. TETRATOX: Tetrahymena pyriformis population growth impairment endpoint - a surrogate for fish lethality. Toxicol. Mech. Meth. 1997, 7, 289–309. http://dx.doi.org/10.1080/105172397243079