Cronin, M.T.D.; Aptula, A.O.; Duffy, J.C.; Netzeva, T.I.; Rowe, P.H.; Valkova, I.V.; Schultz, T.W. Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2002, 49, 10, 1201–1221.

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

ID	Name	pIGC50	Details
1	4-Hydroxyphenylacetic acid	-1.50	View
2	3-Hydroxybenzyl alcohol	-1.04	View
3	4-Carboxylphenol	-1.02	View
4	3-Hydroxy-4-methoxybenzyl alcohol	-0.99	View
5	4-Hydroxy-3-methoxybenzylamine HCl	-0.97	View
6	4-Hydroxyphenethyl alcohol	-0.83	View
7	3-Carboxylphenol	-0.81	View
8	4-Hydroxybenzamide	-0.78	View
9	4-Hydroxy-3-methoxybenzyl alcohol	-0.70	View
10	2,6-Dimethoxyphenol	-0.60	View
11	2,4,6-Tris(dimethylaminomethyl)phenol	-0.52	View
12	Salicylic acid	-0.51	View
13	2-Methoxyphenol	-0.51	View
14	5-Methylresorcinol	-0.39	View
15	4-Methylcyanophenol	-0.38	View
16	3-Hydroxyacetophenone	-0.38	View
17	2-Ethoxyphenol	-0.36	View
18	4-Acetylphenol	-0.30	View
19	3-Ethoxy-4-methoxyphenol	-0.30	View
20	2-Methylphenol	-0.29	View
21	2-Hydroxybenzamide	-0.24	View
22	Phenol	-0.21	View
23	4-Methylphenol	-0.18	View
24	4-Hydroxy-3-methoxyphenethyl alcohol	-0.18	View
25	3-Acetamidophenol	-0.16	View
26	3-Hydroxy-4-methoxybenzaldehyde	-0.14	View
27	4-Hydroxy-3-methoxyacetophenone	-0.12	View
28	3,5-Dimethoxyphenol	-0.09	View
29	2-Hydroxyethylsalicylate	-0.08	View
30	3-Methylphenol	-0.06	View
31	Methyl-3-hydroxybenzoate	-0.05	View
32	3-Methoxy-4-hydroxybenzaldehyde	-0.03	View
33	4-Hydroxy-3-methoxybenzonitrile	-0.03	View
34	3-Ethoxy-4-hydroxybenzaldehyde	0.01	View
35	4-Fluorophenol	0.02	View
36	2-Cyanophenol	0.03	View
37	5-Fluoro-2-hydroxyacetophenone	0.04	View
38	2,4-Dimethylphenol	0.07	View
39	2-Hydroxyacetophenone	0.08	View
40	2,5-Dimethylphenol	0.08	View
41	Methyl-4-hydroxybenzoate	0.08	View
42	3,5-Dimethylphenol	0.11	View
43	4'-Hydroxypropiophenone	0.12	View
44	2,3-Dimethylphenol	0.12	View
45	3,4-Dimethylphenol	0.12	View
46	2-Ethylphenol	0.16	View
47	Syringaldehyde	0.17	View
48	Salicylhydrazide	0.18	View
49	2-Chlorophenol	0.18	View
50	4-Hydroxy-2-methylacetophenone	0.19	View
51	4-Ethylphenol	0.20	View
52	3-Ethylphenol	0.23	View
53	Salicylaldoxime	0.25	View
54	2,3,6-Trimethylphenol	0.28	View
55	2,4,6-Trimethylphenol	0.28	View
56	2-Hydroxy-5-methylacetophenone	0.31	View
57	2-Bromophenol	0.33	View
58	5-Bromo-2-hydroxybenzylalcohol	0.34	View
59	2,3,5-Trimethylphenol	0.36	View
60	3-Methoxysalicylaldehyde	0.38	View
61	Salicylhydroxamic acid	0.38	View
62	2-Chloro-5-methylphenol	0.39	View
63	4-Allyl-2-methoxyphenol	0.42	View
64	2-Hydroxybenzaldehyde	0.42	View
65	2,6-Difluorophenol	0.47	View
66	Ethyl-3-hydroxybenzoate	0.48	View
67	4-Cyanophenol	0.52	View
68	4-Propyloxyphenol	0.52	View
69	4-Chlorophenol	0.55	View
70	Ethyl-4-hydroxybenzoate	0.57	View
71	5-Methyl-2-nitrophenol	0.59	View
72	2-Bromo-4-methylphenol	0.60	View
73	2,4-Difluorophenol	0.60	View
74	3-Isopropylphenol	0.61	View
75	5-Bromovanillin	0.62	View
76	α,α,α-Trifluoro-4-cresol	0.62	View
77	Methyl-4-methoxysalicylate	0.62	View
78	4-Bromophenol	0.68	View
79	2-Chloro-4,5-dimethylphenol	0.69	View
80	4-Butoxyphenol	0.70	View
81	4-Chloro-2-methylphenol	0.70	View
82	3-Tert-butylphenol	0.73	View
83	2,6-Dichlorophenol	0.73	View
84	2-Methoxy-4-propenylphenol	0.75	View
85	3-Chloro-5-methoxyphenol	0.76	View
86	4-Chloro-3-methylphenol	0.80	View
87	2-Isopropylphenol	0.80	View
88	2,6-Dichloro-4-fluorophenol	0.80	View
89	4-Iodophenol	0.85	View
90	2,2'-Biphenol	0.88	View
91	4-Tert-butylphenol	0.91	View
92	3,4,5-Trimethylphenol	0.93	View
93	2,2',4,4'-Tetrahydroxybenzophenone	0.96	View
94	4-Sec-butylphenol	0.98	View
95	3-Hydroxydiphenylamine	1.01	View
96	4-Hydroxybenzophenone	1.02	View
97	2,4-Dichlorophenol	1.04	View
98	2,4,6-Tribromoresorcinol	1.06	View
99	Benzyl-4-hydroxyphenyl ketone	1.07	View
100	4-Chloro-3-ethylphenol	1.08	View
101	2-Phenylphenol	1.09	View
102	2,5-Dichlorophenol	1.13	View
103	3-Chloro-4-fluorophenol	1.13	View
104	3-Bromophenol	1.15	View
105	6-Tert-butyl-2,4-dimethylphenol	1.16	View
106	4-Chloro-3,5-dimethylphenol	1.20	View
107	2-Hydroxybenzophenone	1.23	View
108	4-Tert-pentylphenol	1.23	View
109	4-Bromo-3,5-dimethylphenol	1.27	View
110	4-Bromo-6-chloro-2-cresol	1.28	View
111	4-Cyclopentylphenol	1.29	View
112	2-Tert-butylphenol	1.29	View
113	2-Tert-butyl-4-methylphenol	1.30	View
114	2-Hydroxydiphenylmethane	1.31	View
115	Butyl-4-hydroxybenzoate	1.33	View
116	3-Phenylphenol	1.35	View
117	n-Pentyloxyphenol	1.36	View
118	2,4-Dibromophenol	1.40	View
119	2,4,6-Trichlorophenol	1.41	View
120	2-Hydroxy-4-methoxybenzophenone	1.42	View
121	Isoamyl-4-hydroxybenzoate	1.48	View
122	3,5-Dichlorosalicylaldehyde	1.55	View
123	4-Cyclohexylphenol	1.56	View
124	3,5-Dichlorophenol	1.57	View
125	3,5-Di-tert-butylphenol	1.64	View
126	3,5-Dibromosalicylaldehyde	1.64	View
127	3,4-Dichlorophenol	1.75	View
128	4-Bromo-2,6-dichlorophenol	1.78	View
129	2,6-Di-tert-butyl-4-methylphenol	1.80	View
130	4-Chloro-2-isopropyl-5-methylphenol	1.85	View
131	2,4,6-Tribromophenol	2.03	View
132	4-Heptyloxyphenol	2.03	View
133	4-Tert-octylphenol	2.10	View
134	4-(4-Bromophenyl)phenol	2.31	View
135	3,5-Diiododsalicylaldehyde	2.34	View
136	2,3,5-Trichlorophenol	2.37	View
137	4-Nonylphenol	2.47	View
138	Nonyl-4-hydroxybenzoate	2.63	View
139	2,4,6-Trinitrophenol	-0.16	View
140	3,4-Dinitrophenol	0.27	View
141	2,6-Dinitrophenol	0.54	View
142	2,6-Dichloro-4-nitrophenol	0.63	View
143	2,5-Dinitrophenol	0.95	View
144	2,4-Dinitrophenol	1.08	View
145	2,6-Dinitro-4-cresol	1.23	View
146	4-Bromo-2-fluoro-6-nitrophenol	1.62	View
147	Pentafluorophenol	1.64	View
148	4,6-Dinitro-2-methylphenol	1.72	View
149	2,4-Dichloro-6-nitrophenol	1.75	View
150	Pentachlorophenol	2.05	View
151	2,3,5,6-Tetrachlorophenol	2.22	View
152	Pentabromophenol	2.66	View
153	2,3,4,5-Tetrachlorophenol	2.71	View
154	4-Acetamidophenol	-0.82	View
155	3-Aminophenol	-0.52	View
156	4-Aminophenol	-0.08	View
157	3-Methylcatechol	0.28	View
158	2-Amino-4-tert-butylphenol	0.37	View
159	4-Methylcatechol	0.37	View
160	1,2,4-Trihydroxybenzene	0.44	View
161	Hydroquinone	0.47	View
162	Catechol	0.75	View
163	2-Amino-4-chlorophenol	0.78	View
164	1,2,3-Trihydroxybenzene	0.85	View
165	2-Aminophenol	0.94	View
166	4-Chlorocatechol	1.06	View
167	Chlorohydroquinone	1.26	View
168	4-Amino-2-cresol	1.31	View
169	2,3-Dimethylhydroquinone	1.41	View
170	4-Amino-2,3-dimethylphenol	1.44	View
171	Bromohydroquinone	1.68	View
172	Tetrachlorocatechol	1.70	View
173	Phenylhydroquinone	2.00	View
174	3,5-Di-tert-butylcatechol	2.11	View
175	Methoxyhydroquinone	2.20	View
176	3-Hydroxy-4-nitrobenzaldehyde	0.27	View
177	5-Hydroxy-2-nitrobenzaldehyde	0.33	View
178	2-Amino-4-nitrophenol	0.47	View
179	4-Methyl-2-nitrophenol	0.57	View
180	4-Hydroxy-3-nitrobenzaldehyde	0.61	View
181	4-Nitrosophenol	0.65	View
182	2-Nitroresorcinol	0.66	View
183	4-Methyl-3-nitrophenol	0.74	View
184	2-Chloromethyl-4-nitrophenol	0.75	View
185	2-Bromo-2'-hydroxy-5'-nitroacetanilide	0.87	View
186	4-Amino-2-nitrophenol	0.88	View
187	2-Fluoro-4-nitrophenol	1.07	View
188	5-Fluoro-2-nitrophenol	1.13	View
189	4-Nitrocatechol	1.17	View
190	2-Amino-4-chloro-5-nitrophenol	1.17	View
191	4-Fluoro-2-nitrophenol	1.38	View
192	4-Nitrophenol	1.42	View
193	2-Chloro-4-nitrophenol	1.59	View
194	4-Chloro-6-nitro-3-cresol	1.64	View
195	3-Methyl-4-nitrophenol	1.73	View
196	4-Bromo-2-nitrophenol	1.87	View
197	4-Chloro-2-nitrophenol	2.05	View
198	Tetrabromocatechol	0.98	View
199	Tetramethylhydroquinone	1.28	View
200	Tetrachlorohydroquinone	2.11	View
201	1,3,5-Trihydroxybenzene	-1.26	View
202	2-Hydroxybenzylalcohol	-0.95	View
203	Resorscinol	-0.65	View
204	4-(4-Hydroxyphenyl)-2-butanone	-0.50	View
205	3-Methoxyphenol	-0.33	View
206	Ethyl-4-hydroxy-3-methoxyphenylacetate	-0.23	View
207	4-Methoxyphenol	-0.14	View
208	3-Cyanophenol	-0.06	View
209	4-Ethoxyphenol	0.01	View
210	4-Hydroxypropiophenone	0.05	View
211	3-Hydroxybenzaldehyde	0.09	View
212	4-Chlororesorcinol	0.13	View
213	2-Fluorophenol	0.19	View
214	4-Hydroxybenzaldehyde	0.27	View
215	2-Allylphenol	0.33	View
216	3-Fluorophenol	0.38	View
217	4-Isopropylphenol	0.47	View
218	2-Hydroxy-4-methoxyacetophenone	0.55	View
219	3-Methyl-2-nitrophenol	0.61	View
220	4-Propylphenol	0.64	View
221	2-Hydroxy-4,5-dimethylacetophenone	0.71	View
222	2-Methyl-3-nitrophenol	0.78	View
223	3-Chlorophenol	0.87	View
224	4,6-Dichlororesorcinol	0.97	View
225	4-Benzyloxyphenol	1.04	View
226	3-Iodophenol	1.12	View
227	4-Bromo-2,6-dimethylphenol	1.17	View
228	2,3-Dichlorophenol	1.28	View
229	5-Pentylresorcinol	1.31	View
230	4-Phenylphenol	1.39	View
231	Benzyl-4-hydroxybenzoate	1.55	View
232	4-Hexyloxyphenol	1.64	View
233	4-Hexylresorcinol	1.80	View
234	2,4,5-Trichlorophenol	2.10	View
235	2-Ethylhexyl-4'-hydroxybenzoate	2.51	View
236	2,3-Dinitrophenol	0.46	View
237	2,3,5,6-Tetrafluorophenol	1.17	View
238	2,6-Diiodo-4-nitrophenol	1.71	View
239	3,4,5,6-Tetrabromo-2-cresol	2.57	View
240	2,4-Diaminophenol	0.13	View
241	5-Amino-2-methoxyphenol	0.45	View
242	6-Amino-2,4-dimethylphenol	0.89	View
243	Trimethylhydroquinone	1.34	View
244	Methylhydroquinone	1.86	View
245	3-Nitrophenol	0.51	View
246	2-Nitrophenol	0.67	View
247	3-Fluoro-4-nitrophenol	0.94	View
248	2,6-Dibromo-4-nitrophenol	1.36	View
249	4-Nitro-3-(trifluoromethyl)phenol	1.65	View
250	Tetrafluorohydroquinone	1.84	View

Bibliography

Cronin, M. T. D.; Aptula, A. O.; Duffy, J. C.; Netzeva, T. I.; Rowe, P. H.; Valkova, I. V.; Schultz, T. W. Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2002, 49, 1201–1221. https://doi.org/10.1016/S0045-6535(02)00508-8
Schultz, T. W.; Sinks, G. D.; Cronin, M. T. D. Identification of Mechanisms of Toxic Action of Phenols to Tetrahymena pyriformis from Molecular Descriptors. In Quantitative Structure-Activity Relationships in Environmental Sciences; Chen, F.; Schüürmann, G., Eds.; SETAC Press; 1997.
Schultz, T. W. TETRATOX: Tetrahymena pyriformis population growth impairment endpoint - a surrogate for fish lethality. Toxicol. Mech. Meth. 1997, 7, 289–309. https://doi.org/10.1080/105172397243079

10967/30 - QDB Compounds

QsarDB Repository

Cronin, M.T.D.; Aptula, A.O.; Duffy, J.C.; Netzeva, T.I.; Rowe, P.H.; Valkova, I.V.; Schultz, T.W. Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2002, 49, 10, 1201–1221.

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