10967/64 - QDB Compounds

QsarDB Repository

Kaiser, K.L.; Niculescu, S.P.; Schultz, T.W. Probabilistic neural network modeling of the toxicity of chemicals to Tetrahymena pyriformis with molecular fragment descriptors. SAR QSAR Environ. Res. 2002, 13, 1, 57–67.

80 compounds | Property pIGC50: 48-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

IDNamepIGC50Details
12,5-Dichlorobenzoic acid-0.46View
2Hexanal-0.19View
31-Propanol-1.75View
4Methyl acetate-2.00View
54-tert-pentylphenol1.23View
73-Chloro-2-methylaniline0.45View
81-Chloro-2-nitrobenzene0.68View
92-Nitrophenol0.77View
101-Naphthol0.76View
11Biphenyl1.05View
123,4-Dimethylaniline-0.29View
133,4-Dichlorophenol1.74View
142,4,5-Trichlorophenol2.10View
152-Methylbutyraldehyde-0.39View
163-Aminobenzoic acid-0.63View
17Methyl 4-hydroxybenzoate0.08View
181-Chloro-4-nitrobenzene0.56View
194-Nitrophenol1.93View
204-Cyanopyridine-0.82View
21Phenyl isothiocyanate1.41View
22Butyric acid-0.57View
233-Toluidine-0.43View
241,3-Phenylenediamine-0.58View
25Toluene-0.50View
262-Chloropyridine-0.84View
27Diethyl sebacate1.35View
28Valeronitrile-1.01View
29Propyl formate-1.02View
301-Octanol0.58View
314-Heptanone-0.84View
32n-Butyl acetate-0.49View
33Nonanal0.73View
34Butyl benzoate0.92View
352-Methyl-1-butanol-0.95View
36Diethyl adipate-0.24View
37Imidazole-1.00View
384-Fluorophenol0.02View
392-Amino-5-fluoro-benzotrifluoride-0.02View
404-Hydroxybenzotrifluoride0.62View
412-Fluorobenzaldehyde0.08View
424-Hydroxyphenethyl alcohol-0.83View
432,6-Dimethoxy-1,4-benzoquinone1.99View
44n-Pentylbenzene1.79View
463-Phenylphenol1.35View
473,4-Dimethylpyridine-0.48View
482,5-Dichlorophenol1.13View
493-Ethylaniline-0.12View
50Benzoic acid hydrazide-0.52View
51α, α-dimethylbenzylalcohol-0.59View
524-Cyanonitrobenzene0.57View
534-Nitrobenzyl alcohol0.10View
543-Ethylphenol0.23View
553-Hydroxybenzyl alcohol-1.04View
563,4,5-Trichloroaniline1.51View
581-Naphthyl acetate0.64View
593-Decanone0.46View
602-Heptyn-1-ol-0.19View
613-Chlorobenzophenone1.55View
62Methyl 4-chlorobenzoate0.42View
633-Methoxybenzonitrile0.05View
643-Hexyn-2-one1.26View
664-Propylaniline0.49View
674-Tert-butyl-2,6-dinitrophenol1.80View
682,4,5-Trimethoxybenzaldehyde-0.10View
694-Ethylbenzaldehyde0.28View
704-Bromobutyronitrile-0.88View
715-Bromovaleronitrile-0.21View
72Nonane-2,4-dione0.51View
732-Dodecanone1.51View
743-Ethoxypropylamine-0.76View
751-Heptyn-3-ol1.80View
76Ethyl-2-methyl butyrate-0.89View
77Hexanoic acid sodium-0.68View
784-Heptyloxyphenol2.03View
792-Aminobutan-1-ol-0.72View
803-Hydroxy-2-nitropyridine0.87View
812-Butanol, +/--1.54View
823-Nonyn-1-ol0.34View
832,4-Dibromo-6-phenylphenol2.21View
84Trans-4-decen-1-al1.21View

Bibliography

  1. Kaiser, K. L.; Niculescu, S. P.; Schultz, T. W. Probabilistic neural network modeling of the toxicity of chemicals to Tetrahymena pyriformis with molecular fragment descriptors. SAR QSAR Environ. Res. 2002, 13, 57–67. http://dx.doi.org/10.1080/10629360290002217