Aptula, A.O.; Netzeva, T.I.; Valkova, I.V.; Cronin, M.T.D.; Schultz, T.W.; Kühne, R.; Schüürmann, G. Multivariate Discrimination between Modes of Toxic Action of Phenols. Quant. Struct.-Act. Relat. 2002, 21, 1, 12–22.

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

ID	Name	pIGC50	Details
1	1,3,5-trihydroxybenzene	-1.26	View
2	2-(tert)-butyl-4-methylphenol	1.30	View
3	2,3,5-trichlorophenol	2.37	View
4	2,3,5-trimethylphenol	0.36	View
5	2,3,6-trimethylphenol	0.28	View
6	2,3-dichlorophenol	1.28	View
7	2,3-dimethylphenol	0.12	View
8	2,4,5-trichlorophenol	2.10	View
9	2,4,6-tribromophenol	2.03	View
10	2,4,6-tribromoresorcinol	1.06	View
11	2,4,6-trichlorophenol	1.41	View
12	2,4,6-trimethylphenol	0.28	View
13	2,4,6-tris (dimethylaminomethyl) phenol	-0.52	View
14	2,4-dibromophenol	1.40	View
15	2,4-dichlorophenol	1.04	View
16	2,4-difluorophenol	0.60	View
17	2,4-dimethylphenol	0.07	View
18	2,5-dichlorophenol	1.13	View
19	2,5-dimethylphenol	0.08	View
20	2,6-di-(tert)-butyl-4-methylphenol	1.80	View
21	2,6-dichloro-4-fluorophenol	0.80	View
22	2,6-dichlorophenol	0.74	View
23	2,6-difluorophenol	0.47	View
24	2,6-dimethoxyphenol	-0.60	View
25	2-allylphenol	0.33	View
26	2-bromo-4-methylphenol	0.60	View
27	2-bromophenol	0.33	View
28	2-chloro-4,5-dimethylphenol	0.69	View
29	2-chloro-5-methylphenol	0.39	View
30	2-chlorophenol	0.18	View
31	2-cyanophenol	0.03	View
32	2-ethoxyphenol	-0.36	View
33	2-ethylphenol	0.16	View
34	2-fluorophenol	0.19	View
35	2-hydroxy-4,5-dimethylacetophenone	0.71	View
36	2-hydroxy-4-methoxyacetophenone	0.55	View
37	2-hydroxy-4-methoxybenzophenone	1.42	View
38	2-hydroxy-5-methylacetophenone	0.31	View
39	2-hydroxyacetophenone	0.08	View
40	2-hydroxybenzylalcohol	-0.95	View
41	2-hydroxyethylsalicylate	-0.08	View
42	2-isopropylphenol	0.80	View
43	2-methoxy-4-propenylphenol	0.75	View
44	2-methoxyphenol	-0.51	View
45	2-phenylphenol	1.09	View
46	2-(tert)-butylphenol	1.30	View
47	3,4,5-trimethylphenol	0.93	View
48	3,4-dichlorophenol	1.75	View
49	3,4-dimethylphenol	0.12	View
50	3,5-dibromosalicylaldehyde	1.64	View
51	3,5-dichlorophenol	1.57	View
52	3,5-dichlorosalicylaldehyde	1.55	View
53	3,5-diiododsalicylaldehyde	2.34	View
54	3,5-dimethoxyphenol	-0.09	View
55	3,5-dimethylphenol	0.11	View
56	3,5-di-(tert)-butylphenol	1.64	View
57	3-acetamidophenol	-0.16	View
58	3-bromophenol	1.15	View
59	3-chloro-4-fluorophenol	1.13	View
60	3-chloro-5-methoxyphenol	0.76	View
61	3-chlorophenol	0.87	View
62	3-cyanophenol	-0.06	View
63	3-ethoxy-4-hydroxybenzaldehyde	0.02	View
64	3-ethoxy-4-methoxyphenol	-0.30	View
65	3-ethylphenol	0.23	View
66	3-fluorophenol	0.38	View
67	3-hydroxy-4-methoxybenzylalcohol	-0.99	View
68	3-hydroxyacetophenone	-0.38	View
69	3-hydroxybenzaldehyde	0.09	View
70	3-hydroxybenzoic acid	-0.81	View
71	3-hydroxybenzylalcohol	-1.04	View
72	3-iodophenol	1.12	View
73	3-isopropylphenol	0.61	View
74	3-methoxyphenol	-0.33	View
75	3-phenylphenol	1.35	View
76	3-(tert)-butylphenol	0.73	View
77	4-(tert)-octylphenol	2.10	View
78	4-(tert)-butylphenol	0.91	View
79	4,6-dichlororesorcinol	0.97	View
80	4-allyl-2-methoxyphenol	0.42	View
81	4-benzyloxyphenol	1.04	View
82	4-bromo-2,6-dichlorophenol	1.78	View
83	4-bromo-2,6-dimethylphenol	1.17	View
84	4-bromo-3,5-dimethylphenol	1.27	View
85	4-bromo-6-chloro-2-cresol	1.28	View
86	4-bromophenol	0.68	View
87	4-butoxyphenol	0.70	View
88	4-chloro-2-isopropyl-5-methylphenol	1.85	View
89	4-chloro-2-methylphenol	0.70	View
90	4-chloro-3,5-dimethylphenol	1.20	View
91	4-chloro-3-ethylphenol	1.08	View
92	4-chloro-3-methylphenol	0.80	View
93	4-chlorophenol	0.55	View
94	4-chlororesorcinol	0.13	View
95	4-cyanophenol	0.52	View
96	4-ethoxyphenol	0.01	View
97	4-ethylphenol	0.21	View
98	4-fluorophenol	0.02	View
99	4-heptyloxyphenol	2.03	View
100	4-hexyloxyphenol	1.64	View
101	4-hexylresorcinol	1.80	View
102	4-hydroxy-2-methylacetophenone	0.19	View
103	4-hydroxy-3-methoxyacetophenone	-0.12	View
104	4-hydroxy-3-methoxybenzonitrile	-0.03	View
105	4-hydroxy-3-methoxybenzylalcohol	-0.70	View
106	4-hydroxy-3-methoxybenzylamine	-0.97	View
107	4-hydroxy-3-methoxyphenethylalcohol	-0.18	View
108	4-hydroxyacetophenone	-0.30	View
109	4-hydroxybenzaldehyde	0.27	View
110	4-hydroxybenzamide	-0.78	View
111	4-hydroxybenzoic acid	-1.02	View
112	4-hydroxybenzophenone	1.02	View
113	4-hydroxybenzylcyanide	-0.38	View
114	4-hydroxyphenethylalcohol	-0.83	View
115	4-hydroxyphenylacetic acid	-1.50	View
116	4-hydroxypropiophenone	0.05	View
117	4-iodophenol	0.85	View
118	4-isopropylphenol	0.47	View
119	4-methoxyphenol	-0.14	View
120	4-phenylphenol	1.39	View
121	4-propylphenol	0.64	View
122	4-(sec)-butylphenol	0.98	View
123	4-(tert)-pentylphenol	1.23	View
124	5-bromo-2-hydroxybenzylalcohol	0.34	View
125	5-bromovanillin	0.62	View
126	5-fluoro-2-hydroxyacetophenone	0.04	View
127	5-methylresorcinol	-0.39	View
128	5-pentylresorcinol	1.31	View
129	6-(tert)-butyl-2,4-dimethylphenol	1.16	View
130	α,α,α-trifluoro-4-cresol	0.62	View
131	ethyl-3-hydroxybenzoate	0.48	View
132	ethyl-4-hydroxy-3-methoxyphenylacetate	-0.23	View
133	ethyl-4-hydroxybenzoate	0.57	View
134	Isovanillin	-0.14	View
135	3-cresol	-0.06	View
136	Methyl-3-hydroxybenzoate	-0.05	View
137	Methyl-4-hydroxybenzoate	0.08	View
138	Methyl-4-methoxysalicylate	0.62	View
139	Nonylphenol	2.47	View
140	2-cresol	-0.30	View
141	2-vanillin	0.38	View
142	4-cresol	-0.18	View
143	4-cyclopentylphenol	1.29	View
144	Phenol	-0.21	View
145	Resorscinol	-0.65	View
146	Salicylaldehyde	0.42	View
147	Salicylaldoxime	0.25	View
148	Salicylamide	-0.24	View
149	Salicylhydrazide	0.18	View
150	Salicylhydroxamic acid	0.38	View
151	Salicylic acid	-0.51	View
152	Syringaldehyde	0.17	View
153	Vanillin	-0.03	View
154	2,3,4,5-tetrachlorophenol	2.71	View
155	2,3,5,6-tetrachlorophenol	2.22	View
156	2,3,5,6-tetrafluorophenol	1.17	View
157	2,3-dinitrophenol	0.46	View
158	2,4,6-trinitrophenol	-0.16	View
159	2,4-dichloro-6-nitrophenol	1.75	View
160	2,4-dinitrophenol	1.08	View
161	2,5-dinitrophenol	0.95	View
162	2,6-dichloro-4-nitrophenol	0.63	View
163	2,6-diiodo-4-nitrophenol	1.71	View
164	2,6-dinitro-4-cresol	1.23	View
165	2,6-dinitrophenol	0.54	View
166	3,4,5,6-tetrabromo-2-cresol	2.57	View
167	3,4-dinitrophenol	0.27	View
168	4,6-dinitro-2-cresol	1.72	View
169	Pentabromophenol	2.66	View
170	Pentachlorophenol	2.05	View
171	Pentafluorophenol	1.64	View
172	1,2,3-trihydroxybenzene	0.85	View
173	1,2,4-trihydroxybenzene	0.44	View
174	2,3-dimethylhydroquinone	1.41	View
175	2,4-diaminophenol	0.13	View
176	2-amino-4-(tert)-butylphenol	0.37	View
177	2-aminophenol	0.94	View
178	3,5-di-(tert)-butylcatechol	2.11	View
179	3-aminophenol	-0.52	View
180	3-methylcatechol	0.28	View
181	4-acetamidophenol	-0.82	View
182	4-amino-2,3-dimethylphenol	1.44	View
183	4-amino-2-cresol	1.31	View
184	4-aminophenol	-0.08	View
185	4-chlorocatechol	1.06	View
186	4-methylcatechol	0.37	View
187	5-amino-2-methoxyphenol	0.45	View
188	5-chloro-2-hydroxyaniline	0.78	View
189	6-amino-2,4-dimethylphenol	0.89	View
190	Bromohydroquinone	1.68	View
191	Catechol	0.75	View
192	Chlorohydroquinone	1.26	View
193	Hydroquinone	0.47	View
194	Methoxyhydroquinone	2.20	View
195	Methylhydroquinone	1.86	View
196	Phenylhydroquinone	2.01	View
197	Tetrachlorocatechol	1.70	View
198	Trimethylhydroquinone	1.34	View
199	2,6-dibromo-4-nitrophenol	1.36	View
200	2-amino-4-chloro-5-nitrophenol	1.17	View
201	2-amino-4-nitrophenol	0.48	View
202	2-chloro-4-nitrophenol	1.59	View
203	2-chloromethyl-4-nitrophenol	0.75	View
204	2-nitrophenol	0.67	View
205	2-nitroresorcinol	0.66	View
206	3-fluoro-4-nitrophenol	0.94	View
207	3-hydroxy-4-nitrobenzaldehyde	0.27	View
208	3-methyl-4-nitrophenol	1.73	View
209	3-nitrophenol	0.51	View
210	4-amino-2-nitrophenol	0.88	View
211	4-chloro-2-nitrophenol	2.05	View
212	4-chloro-6-nitro-3-cresol	1.64	View
213	4-hydroxy-3-nitrobenzaldehyde	0.61	View
214	4-methyl-2-nitrophenol	0.57	View
215	4-methyl-3-nitrophenol	0.74	View
216	4-nitro-3-(trifluoromethyl)-phenol	1.65	View
217	4-nitrocatechol	1.17	View
218	4-nitrophenol	1.42	View
219	4-nitrosophenol	0.65	View
220	5-fluoro-2-nitrophenol	1.13	View
221	5-hydroxy-2-nitrobenzaldehyde	0.33	View

Bibliography

Aptula, A. O.; Netzeva, T. I.; Valkova, I. V.; Cronin, M. T. D.; Schultz, T. W.; Kühne, R.; Schüürmann, G. Multivariate Discrimination between Modes of Toxic Action of Phenols. Quant. Struct.-Act. Relat. 2002, 21, 12–22. https://doi.org/10.1002/1521-3838(200205)21:1<12::AID-QSAR12>3.0.CO;2-M
Schultz, T. W. Tetrahymena in aquatic toxicology: QSARs and ecological hazard assessment. In Proceedings of the International Workshop on a Protozoan Test Protocol with Tetrahymena in Aquatic Toxicity Testing; Pauli, W.; Berger, S., Eds.; German Federal Environmental Agency; 1996.

10967/88 - QDB Compounds

QsarDB Repository

Aptula, A.O.; Netzeva, T.I.; Valkova, I.V.; Cronin, M.T.D.; Schultz, T.W.; Kühne, R.; Schüürmann, G. Multivariate Discrimination between Modes of Toxic Action of Phenols. Quant. Struct.-Act. Relat. 2002, 21, 1, 12–22.

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