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 MOA: Mode of action

ID	Name	MOA	Details
1	4-Hydroxyphenylacetic acid	Polar narcotic	View
2	3-Hydroxybenzyl alcohol	Polar narcotic	View
3	4-Carboxylphenol	Polar narcotic	View
4	3-Hydroxy-4-methoxybenzyl alcohol	Polar narcotic	View
5	4-Hydroxy-3-methoxybenzylamine HCl	Polar narcotic	View
6	4-Hydroxyphenethyl alcohol	Polar narcotic	View
7	3-Carboxylphenol	Polar narcotic	View
8	4-Hydroxybenzamide	Polar narcotic	View
9	4-Hydroxy-3-methoxybenzyl alcohol	Polar narcotic	View
10	2,6-Dimethoxyphenol	Polar narcotic	View
11	2,4,6-Tris(dimethylaminomethyl)phenol	Polar narcotic	View
12	Salicylic acid	Polar narcotic	View
13	2-Methoxyphenol	Polar narcotic	View
14	5-Methylresorcinol	Polar narcotic	View
15	4-Methylcyanophenol	Polar narcotic	View
16	3-Hydroxyacetophenone	Polar narcotic	View
17	2-Ethoxyphenol	Polar narcotic	View
18	4-Acetylphenol	Polar narcotic	View
19	3-Ethoxy-4-methoxyphenol	Polar narcotic	View
20	2-Methylphenol	Polar narcotic	View
21	2-Hydroxybenzamide	Polar narcotic	View
22	Phenol	Polar narcotic	View
23	4-Methylphenol	Polar narcotic	View
24	4-Hydroxy-3-methoxyphenethyl alcohol	Polar narcotic	View
25	3-Acetamidophenol	Polar narcotic	View
26	3-Hydroxy-4-methoxybenzaldehyde	Polar narcotic	View
27	4-Hydroxy-3-methoxyacetophenone	Polar narcotic	View
28	3,5-Dimethoxyphenol	Polar narcotic	View
29	2-Hydroxyethylsalicylate	Polar narcotic	View
30	3-Methylphenol	Polar narcotic	View
31	Methyl-3-hydroxybenzoate	Polar narcotic	View
32	3-Methoxy-4-hydroxybenzaldehyde	Polar narcotic	View
33	4-Hydroxy-3-methoxybenzonitrile	Polar narcotic	View
34	3-Ethoxy-4-hydroxybenzaldehyde	Polar narcotic	View
35	4-Fluorophenol	Polar narcotic	View
36	2-Cyanophenol	Polar narcotic	View
37	5-Fluoro-2-hydroxyacetophenone	Polar narcotic	View
38	2,4-Dimethylphenol	Polar narcotic	View
39	2-Hydroxyacetophenone	Polar narcotic	View
40	2,5-Dimethylphenol	Polar narcotic	View
41	Methyl-4-hydroxybenzoate	Polar narcotic	View
42	3,5-Dimethylphenol	Polar narcotic	View
43	4'-Hydroxypropiophenone	Polar narcotic	View
44	2,3-Dimethylphenol	Polar narcotic	View
45	3,4-Dimethylphenol	Polar narcotic	View
46	2-Ethylphenol	Polar narcotic	View
47	Syringaldehyde	Polar narcotic	View
48	Salicylhydrazide	Polar narcotic	View
49	2-Chlorophenol	Polar narcotic	View
50	4-Hydroxy-2-methylacetophenone	Polar narcotic	View
51	4-Ethylphenol	Polar narcotic	View
52	3-Ethylphenol	Polar narcotic	View
53	Salicylaldoxime	Polar narcotic	View
54	2,3,6-Trimethylphenol	Polar narcotic	View
55	2,4,6-Trimethylphenol	Polar narcotic	View
56	2-Hydroxy-5-methylacetophenone	Polar narcotic	View
57	2-Bromophenol	Polar narcotic	View
58	5-Bromo-2-hydroxybenzylalcohol	Polar narcotic	View
59	2,3,5-Trimethylphenol	Polar narcotic	View
60	3-Methoxysalicylaldehyde	Polar narcotic	View
61	Salicylhydroxamic acid	Polar narcotic	View
62	2-Chloro-5-methylphenol	Polar narcotic	View
63	4-Allyl-2-methoxyphenol	Polar narcotic	View
64	2-Hydroxybenzaldehyde	Polar narcotic	View
65	2,6-Difluorophenol	Polar narcotic	View
66	Ethyl-3-hydroxybenzoate	Polar narcotic	View
67	4-Cyanophenol	Polar narcotic	View
68	4-Propyloxyphenol	Polar narcotic	View
69	4-Chlorophenol	Polar narcotic	View
70	Ethyl-4-hydroxybenzoate	Polar narcotic	View
71	5-Methyl-2-nitrophenol	Polar narcotic	View
72	2-Bromo-4-methylphenol	Polar narcotic	View
73	2,4-Difluorophenol	Polar narcotic	View
74	3-Isopropylphenol	Polar narcotic	View
75	5-Bromovanillin	Polar narcotic	View
76	α,α,α-Trifluoro-4-cresol	Polar narcotic	View
77	Methyl-4-methoxysalicylate	Polar narcotic	View
78	4-Bromophenol	Polar narcotic	View
79	2-Chloro-4,5-dimethylphenol	Polar narcotic	View
80	4-Butoxyphenol	Polar narcotic	View
81	4-Chloro-2-methylphenol	Polar narcotic	View
82	3-Tert-butylphenol	Polar narcotic	View
83	2,6-Dichlorophenol	Polar narcotic	View
84	2-Methoxy-4-propenylphenol	Polar narcotic	View
85	3-Chloro-5-methoxyphenol	Polar narcotic	View
86	4-Chloro-3-methylphenol	Polar narcotic	View
87	2-Isopropylphenol	Polar narcotic	View
88	2,6-Dichloro-4-fluorophenol	Polar narcotic	View
89	4-Iodophenol	Polar narcotic	View
90	2,2'-Biphenol	Polar narcotic	View
91	4-Tert-butylphenol	Polar narcotic	View
92	3,4,5-Trimethylphenol	Polar narcotic	View
93	2,2',4,4'-Tetrahydroxybenzophenone	Polar narcotic	View
94	4-Sec-butylphenol	Polar narcotic	View
95	3-Hydroxydiphenylamine	Polar narcotic	View
96	4-Hydroxybenzophenone	Polar narcotic	View
97	2,4-Dichlorophenol	Polar narcotic	View
98	2,4,6-Tribromoresorcinol	Polar narcotic	View
99	Benzyl-4-hydroxyphenyl ketone	Polar narcotic	View
100	4-Chloro-3-ethylphenol	Polar narcotic	View
101	2-Phenylphenol	Polar narcotic	View
102	2,5-Dichlorophenol	Polar narcotic	View
103	3-Chloro-4-fluorophenol	Polar narcotic	View
104	3-Bromophenol	Polar narcotic	View
105	6-Tert-butyl-2,4-dimethylphenol	Polar narcotic	View
106	4-Chloro-3,5-dimethylphenol	Polar narcotic	View
107	2-Hydroxybenzophenone	Polar narcotic	View
108	4-Tert-pentylphenol	Polar narcotic	View
109	4-Bromo-3,5-dimethylphenol	Polar narcotic	View
110	4-Bromo-6-chloro-2-cresol	Polar narcotic	View
111	4-Cyclopentylphenol	Polar narcotic	View
112	2-Tert-butylphenol	Polar narcotic	View
113	2-Tert-butyl-4-methylphenol	Polar narcotic	View
114	2-Hydroxydiphenylmethane	Polar narcotic	View
115	Butyl-4-hydroxybenzoate	Polar narcotic	View
116	3-Phenylphenol	Polar narcotic	View
117	n-Pentyloxyphenol	Polar narcotic	View
118	2,4-Dibromophenol	Polar narcotic	View
119	2,4,6-Trichlorophenol	Polar narcotic	View
120	2-Hydroxy-4-methoxybenzophenone	Polar narcotic	View
121	Isoamyl-4-hydroxybenzoate	Polar narcotic	View
122	3,5-Dichlorosalicylaldehyde	Polar narcotic	View
123	4-Cyclohexylphenol	Polar narcotic	View
124	3,5-Dichlorophenol	Polar narcotic	View
125	3,5-Di-tert-butylphenol	Polar narcotic	View
126	3,5-Dibromosalicylaldehyde	Polar narcotic	View
127	3,4-Dichlorophenol	Polar narcotic	View
128	4-Bromo-2,6-dichlorophenol	Polar narcotic	View
129	2,6-Di-tert-butyl-4-methylphenol	Polar narcotic	View
130	4-Chloro-2-isopropyl-5-methylphenol	Polar narcotic	View
131	2,4,6-Tribromophenol	Polar narcotic	View
132	4-Heptyloxyphenol	Polar narcotic	View
133	4-Tert-octylphenol	Polar narcotic	View
134	4-(4-Bromophenyl)phenol	Polar narcotic	View
135	3,5-Diiododsalicylaldehyde	Polar narcotic	View
136	2,3,5-Trichlorophenol	Polar narcotic	View
137	4-Nonylphenol	Polar narcotic	View
138	Nonyl-4-hydroxybenzoate	Polar narcotic	View
139	2,4,6-Trinitrophenol	Respiratory uncoupler	View
140	3,4-Dinitrophenol	Respiratory uncoupler	View
141	2,6-Dinitrophenol	Respiratory uncoupler	View
142	2,6-Dichloro-4-nitrophenol	Respiratory uncoupler	View
143	2,5-Dinitrophenol	Respiratory uncoupler	View
144	2,4-Dinitrophenol	Respiratory uncoupler	View
145	2,6-Dinitro-4-cresol	Respiratory uncoupler	View
146	4-Bromo-2-fluoro-6-nitrophenol	Respiratory uncoupler	View
147	Pentafluorophenol	Respiratory uncoupler	View
148	4,6-Dinitro-2-methylphenol	Respiratory uncoupler	View
149	2,4-Dichloro-6-nitrophenol	Respiratory uncoupler	View
150	Pentachlorophenol	Respiratory uncoupler	View
151	2,3,5,6-Tetrachlorophenol	Respiratory uncoupler	View
152	Pentabromophenol	Respiratory uncoupler	View
153	2,3,4,5-Tetrachlorophenol	Respiratory uncoupler	View
154	4-Acetamidophenol	Pro-electrophile	View
155	3-Aminophenol	Pro-electrophile	View
156	4-Aminophenol	Pro-electrophile	View
157	3-Methylcatechol	Pro-electrophile	View
158	2-Amino-4-tert-butylphenol	Pro-electrophile	View
159	4-Methylcatechol	Pro-electrophile	View
160	1,2,4-Trihydroxybenzene	Pro-electrophile	View
161	Hydroquinone	Pro-electrophile	View
162	Catechol	Pro-electrophile	View
163	2-Amino-4-chlorophenol	Pro-electrophile	View
164	1,2,3-Trihydroxybenzene	Pro-electrophile	View
165	2-Aminophenol	Pro-electrophile	View
166	4-Chlorocatechol	Pro-electrophile	View
167	Chlorohydroquinone	Pro-electrophile	View
168	4-Amino-2-cresol	Pro-electrophile	View
169	2,3-Dimethylhydroquinone	Pro-electrophile	View
170	4-Amino-2,3-dimethylphenol	Pro-electrophile	View
171	Bromohydroquinone	Pro-electrophile	View
172	Tetrachlorocatechol	Pro-electrophile	View
173	Phenylhydroquinone	Pro-electrophile	View
174	3,5-Di-tert-butylcatechol	Pro-electrophile	View
175	Methoxyhydroquinone	Pro-electrophile	View
176	3-Hydroxy-4-nitrobenzaldehyde	Soft electrophile	View
177	5-Hydroxy-2-nitrobenzaldehyde	Soft electrophile	View
178	2-Amino-4-nitrophenol	Soft electrophile	View
179	4-Methyl-2-nitrophenol	Soft electrophile	View
180	4-Hydroxy-3-nitrobenzaldehyde	Soft electrophile	View
181	4-Nitrosophenol	Soft electrophile	View
182	2-Nitroresorcinol	Soft electrophile	View
183	4-Methyl-3-nitrophenol	Soft electrophile	View
184	2-Chloromethyl-4-nitrophenol	Soft electrophile	View
185	2-Bromo-2'-hydroxy-5'-nitroacetanilide	Soft electrophile	View
186	4-Amino-2-nitrophenol	Soft electrophile	View
187	2-Fluoro-4-nitrophenol	Soft electrophile	View
188	5-Fluoro-2-nitrophenol	Soft electrophile	View
189	4-Nitrocatechol	Soft electrophile	View
190	2-Amino-4-chloro-5-nitrophenol	Soft electrophile	View
191	4-Fluoro-2-nitrophenol	Soft electrophile	View
192	4-Nitrophenol	Soft electrophile	View
193	2-Chloro-4-nitrophenol	Soft electrophile	View
194	4-Chloro-6-nitro-3-cresol	Soft electrophile	View
195	3-Methyl-4-nitrophenol	Soft electrophile	View
196	4-Bromo-2-nitrophenol	Soft electrophile	View
197	4-Chloro-2-nitrophenol	Soft electrophile	View
198	Tetrabromocatechol	Pro-redox cycler	View
199	Tetramethylhydroquinone	Pro-redox cycler	View
200	Tetrachlorohydroquinone	Pro-redox cycler	View
201	1,3,5-Trihydroxybenzene	Polar narcotic	View
202	2-Hydroxybenzylalcohol	Polar narcotic	View
203	Resorscinol	Polar narcotic	View
204	4-(4-Hydroxyphenyl)-2-butanone	Polar narcotic	View
205	3-Methoxyphenol	Polar narcotic	View
206	Ethyl-4-hydroxy-3-methoxyphenylacetate	Polar narcotic	View
207	4-Methoxyphenol	Polar narcotic	View
208	3-Cyanophenol	Polar narcotic	View
209	4-Ethoxyphenol	Polar narcotic	View
210	4-Hydroxypropiophenone	Polar narcotic	View
211	3-Hydroxybenzaldehyde	Polar narcotic	View
212	4-Chlororesorcinol	Polar narcotic	View
213	2-Fluorophenol	Polar narcotic	View
214	4-Hydroxybenzaldehyde	Polar narcotic	View
215	2-Allylphenol	Polar narcotic	View
216	3-Fluorophenol	Polar narcotic	View
217	4-Isopropylphenol	Polar narcotic	View
218	2-Hydroxy-4-methoxyacetophenone	Polar narcotic	View
219	3-Methyl-2-nitrophenol	Polar narcotic	View
220	4-Propylphenol	Polar narcotic	View
221	2-Hydroxy-4,5-dimethylacetophenone	Polar narcotic	View
222	2-Methyl-3-nitrophenol	Polar narcotic	View
223	3-Chlorophenol	Polar narcotic	View
224	4,6-Dichlororesorcinol	Polar narcotic	View
225	4-Benzyloxyphenol	Polar narcotic	View
226	3-Iodophenol	Polar narcotic	View
227	4-Bromo-2,6-dimethylphenol	Polar narcotic	View
228	2,3-Dichlorophenol	Polar narcotic	View
229	5-Pentylresorcinol	Polar narcotic	View
230	4-Phenylphenol	Polar narcotic	View
231	Benzyl-4-hydroxybenzoate	Polar narcotic	View
232	4-Hexyloxyphenol	Polar narcotic	View
233	4-Hexylresorcinol	Polar narcotic	View
234	2,4,5-Trichlorophenol	Polar narcotic	View
235	2-Ethylhexyl-4'-hydroxybenzoate	Polar narcotic	View
236	2,3-Dinitrophenol	Respiratory uncoupler	View
237	2,3,5,6-Tetrafluorophenol	Respiratory uncoupler	View
238	2,6-Diiodo-4-nitrophenol	Respiratory uncoupler	View
239	3,4,5,6-Tetrabromo-2-cresol	Respiratory uncoupler	View
240	2,4-Diaminophenol	Pro-electrophile	View
241	5-Amino-2-methoxyphenol	Pro-electrophile	View
242	6-Amino-2,4-dimethylphenol	Pro-electrophile	View
243	Trimethylhydroquinone	Pro-electrophile	View
244	Methylhydroquinone	Pro-electrophile	View
245	3-Nitrophenol	Soft electrophile	View
246	2-Nitrophenol	Soft electrophile	View
247	3-Fluoro-4-nitrophenol	Soft electrophile	View
248	2,6-Dibromo-4-nitrophenol	Soft electrophile	View
249	4-Nitro-3-(trifluoromethyl)phenol	Soft electrophile	View
250	Tetrafluorohydroquinone	Pro-redox cycler	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. http://dx.doi.org/10.1016/S0045-6535(02)00508-8
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. http://dx.doi.org/10.1002/1521-3838(200205)21:1<12::AID-QSAR12>3.0.CO;2-M
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.

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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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