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)]

ID	Name	pIGC50	Details
1	2,5-Dichlorobenzoic acid	-0.46	View
2	Hexanal	-0.19	View
3	1-Propanol	-1.75	View
4	Methyl acetate	-2.00	View
5	4-tert-pentylphenol	1.23	View
7	3-Chloro-2-methylaniline	0.45	View
8	1-Chloro-2-nitrobenzene	0.68	View
9	2-Nitrophenol	0.77	View
10	1-Naphthol	0.76	View
11	Biphenyl	1.05	View
12	3,4-Dimethylaniline	-0.29	View
13	3,4-Dichlorophenol	1.74	View
14	2,4,5-Trichlorophenol	2.10	View
15	2-Methylbutyraldehyde	-0.39	View
16	3-Aminobenzoic acid	-0.63	View
17	Methyl 4-hydroxybenzoate	0.08	View
18	1-Chloro-4-nitrobenzene	0.56	View
19	4-Nitrophenol	1.93	View
20	4-Cyanopyridine	-0.82	View
21	Phenyl isothiocyanate	1.41	View
22	Butyric acid	-0.57	View
23	3-Toluidine	-0.43	View
24	1,3-Phenylenediamine	-0.58	View
25	Toluene	-0.50	View
26	2-Chloropyridine	-0.84	View
27	Diethyl sebacate	1.35	View
28	Valeronitrile	-1.01	View
29	Propyl formate	-1.02	View
30	1-Octanol	0.58	View
31	4-Heptanone	-0.84	View
32	n-Butyl acetate	-0.49	View
33	Nonanal	0.73	View
34	Butyl benzoate	0.92	View
35	2-Methyl-1-butanol	-0.95	View
36	Diethyl adipate	-0.24	View
37	Imidazole	-1.00	View
38	4-Fluorophenol	0.02	View
39	2-Amino-5-fluoro-benzotrifluoride	-0.02	View
40	4-Hydroxybenzotrifluoride	0.62	View
41	2-Fluorobenzaldehyde	0.08	View
42	4-Hydroxyphenethyl alcohol	-0.83	View
43	2,6-Dimethoxy-1,4-benzoquinone	1.99	View
44	n-Pentylbenzene	1.79	View
46	3-Phenylphenol	1.35	View
47	3,4-Dimethylpyridine	-0.48	View
48	2,5-Dichlorophenol	1.13	View
49	3-Ethylaniline	-0.12	View
50	Benzoic acid hydrazide	-0.52	View
51	α, α-dimethylbenzylalcohol	-0.59	View
52	4-Cyanonitrobenzene	0.57	View
53	4-Nitrobenzyl alcohol	0.10	View
54	3-Ethylphenol	0.23	View
55	3-Hydroxybenzyl alcohol	-1.04	View
56	3,4,5-Trichloroaniline	1.51	View
58	1-Naphthyl acetate	0.64	View
59	3-Decanone	0.46	View
60	2-Heptyn-1-ol	-0.19	View
61	3-Chlorobenzophenone	1.55	View
62	Methyl 4-chlorobenzoate	0.42	View
63	3-Methoxybenzonitrile	0.05	View
64	3-Hexyn-2-one	1.26	View
66	4-Propylaniline	0.49	View
67	4-Tert-butyl-2,6-dinitrophenol	1.80	View
68	2,4,5-Trimethoxybenzaldehyde	-0.10	View
69	4-Ethylbenzaldehyde	0.28	View
70	4-Bromobutyronitrile	-0.88	View
71	5-Bromovaleronitrile	-0.21	View
72	Nonane-2,4-dione	0.51	View
73	2-Dodecanone	1.51	View
74	3-Ethoxypropylamine	-0.76	View
75	1-Heptyn-3-ol	1.80	View
76	Ethyl-2-methyl butyrate	-0.89	View
77	Hexanoic acid sodium	-0.68	View
78	4-Heptyloxyphenol	2.03	View
79	2-Aminobutan-1-ol	-0.72	View
80	3-Hydroxy-2-nitropyridine	0.87	View
81	2-Butanol, +/-	-1.54	View
82	3-Nonyn-1-ol	0.34	View
83	2,4-Dibromo-6-phenylphenol	2.21	View
84	Trans-4-decen-1-al	1.21	View

Bibliography

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. https://doi.org/10.1080/10629360290002217

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.

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