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.

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

ID	Name	pIGC50	Details
1	2,4-dimethylphenol	0.070	View
2	4-methylphenol	-0.184	View
3	3-methylphenol	-0.063	View
4	3,5-dimethylphenol	0.113	View
5	phenol	-0.208	View
6	4-butoxyphenol	0.701	View
7	4-ethylphenol	0.205	View
8	3-methoxyphenol	-0.326	View
9	4-methoxyphenol	-0.143	View
10	2-allylphenol	0.334	View
11	2,3,6-trimethylphenol	0.277	View
12	2-hydroxy-4,5-dimethylacetophenone	0.707	View
13	3,5-dimethoxyphenol	-0.092	View
14	4-hydroxyphenethylalcohol	-0.826	View
15	2,3-dimethylphenol	0.122	View
16	3,4,5-trimethylphenol	0.932	View
17	2,4,6-trimethylphenol	0.281	View
18	3-tert-butylphenol	0.730	View
19	3-isopropylphenol	0.612	View
20	3-ethylphenol	0.228	View
21	3-hydroxybenzylalcohol	-1.043	View
22	3-acetamidophenol	-0.155	View
23	4-ethoxyphenol	0.013	View
24	4-propylphenol	0.643	View
25	3-ethoxy-4-methoxyphenol	-0.299	View
26	2,3,5-trimethylphenol	0.360	View
27	2-tert-butylphenol	1.295	View
28	2-isopropylphenol	0.798	View
29	2-ethylphenol	0.160	View
30	2-hydroxybenzylalcohol	-0.954	View
31	2-methoxyphenol	-0.510	View
32	2,6-dimethoxyphenol	-0.598	View
33	2-ethoxyphenol	-0.358	View
34	2-methylphenol	-0.295	View
35	3,4-dimethylphenol	0.122	View
36	2,5-dimethylphenol	0.081	View
37	4-(tert-)butylphenol	0.914	View
38	4-sec-butylphenol	0.979	View
39	4-isopropylphenol	0.473	View
40	4-hydroxy-3-methoxyphenethylalcohol	-0.180	View
41	3-hydroxy-4-methoxybenzylalcohol	-0.990	View
42	4-hydroxy-3-methoxybenzylalcohol	-0.700	View
43	4-hydroxy-3-methoxybenzylamine	-0.970	View
44	2,4,6-tris(dimethylaminomethyl)phenol	-0.520	View
45	4-allyl-2-methoxyphenol	0.420	View
46	resorscinol	-0.652	View
47	1,3,5-trihydroxybenzene	-1.264	View
48	4-hexylresorcinol	1.798	View
49	5-methylresorcinol	-0.389	View
50	5-pentyresorcinol	1.306	View
51	4-benzyloxyphenol	1.038	View
52	4-chloro-2-methylphenol	0.701	View
53	4-chloro-3-methylphenol	0.796	View
54	4-chloro-3,5-dimethylphenol	1.201	View
55	4-bromophenol	0.680	View
56	4-chlorophenol	0.545	View
57	3-chlorophenol	0.871	View
58	2-chloro-4,5-dimethylphenol	0.688	View
59	4-hydroxybenzylcyanide	-0.384	View
60	2-fluorophenol	0.185	View
61	4-fluorophenol	0.017	View
62	3-fluorophenol	0.381	View
63	4-iodophenol	0.854	View
64	3-bromophenol	1.145	View
65	2-chloro-5-methylphenol	0.393	View
66	3-iodophenol	1.119	View
67	3-chloro-5-methoxyphenol	0.757	View
68	2-bromo-4-methylphenol	0.599	View
69	2-bromophenol	0.330	View
70	2-chlorophenol	0.183	View
71	ethyl-4-hydroxy-3-methoxyphenylacetate	-0.230	View
72	2-methoxy-4-propenylphenol	0.750	View
73	4-chlororesorcinol	0.125	View
74	2-phenylphenol	1.094	View
75	4-phenylphenol	1.393	View
76	5-bromo-2--hydroxybenzylalcohol	0.343	View
77	3-hydroxybenzaldehyde	0.085	View
78	2-hydroxyacetophenone	0.078	View
79	ethyl-4-hydroxybenzoate	0.573	View
80	2,4-dichlorophenol	1.036	View
81	3-ethoxy-4-hydroxybenzaldehyde	0.015	View
82	3-methoxy4-hydroxybenzaldehyde	-0.030	View
83	3-hydroxyacetophenone	-0.381	View
84	4-hydroxybenzaldehyde	0.266	View
85	syringaldehyde	0.168	View
86	3-methoxysalicylaldehyde	0.377	View
87	methyl-3-hydroxybenzoate	-0.046	View
88	3-chloro-4-fluorophenol	1.131	View
89	2,6-difluorophenol	0.471	View
90	5-bromovanillin	0.617	View
91	2,4-difluorophenol	0.604	View
92	2,6-dichloro-4-fluorophenol	0.804	View
93	α,α,α-trifluoro-4-cresol	0.618	View
94	2,3-dichlorophenol	1.276	View
95	2,5-dichlorophenol	1.125	View
96	3,5-dichlorophenol	1.569	View
97	2-cyanophenol	0.034	View
98	2,4-dibromophenol	1.398	View
99	4-hydroxybenzamide	-0.780	View
100	3-hydroxy-4-methoxybenzaldehyde	-0.141	View
101	2-hydroxybenzamide	-0.242	View
102	salicylic acid	-0.512	View
103	4-hydroxypropiophenone	0.053	View
104	4-cyanophenol	0.516	View
105	ethyl-3-hydroxybenzoate	0.478	View
106	2,6-dichlorophenol	0.735	View
107	3-cyanophenol	-0.064	View
108	2,4,6-trichlorophenol	1.410	View
109	salicylhydroxamicacid	0.379	View
110	2-hydroxybenzaldehyde	0.424	View
111	3,5-dibromosalicylaldehyde	1.638	View
112	salicylhydrazide	0.181	View
113	salicylaldoxime	0.253	View
114	3,4-dichlorophenol	1.745	View
115	3-amino-4-hydroxybenzenesulfonic acid	-1.053	View
116	3-hydroxybenzoicacid	-0.814	View
117	methyl-4-hydroxybenzoate	0.084	View
118	4-hydroxyacetophenone	-0.302	View
119	4-hydroxybenzoic acid	-1.021	View
120	4-hydroxy-3-methoxyacetophenone	-0.120	View
121	2-hydroxy-4-methoxyacetophenone	0.550	View
122	3,5-dichlorosalicyaldehyde	1.550	View
123	5-fluoro-2-hydroxyacetophenone	0.040	View
124	2-hydroxy-5-methylacetophenone	0.310	View
125	4-hydroxy-3-methoxybenzonitrile	-0.030	View
126	4-hydroxy-2-methylacetophenone	0.190	View
127	methyl-4-methoxysalicylate	0.620	View
128	2-hydroxethylsalicylate	-0.080	View
129	4-hydroxyphenylaceticacid	-1.500	View
130	4,6-dichlororesorcinol	0.967	View
131	4-hydroxybenzophenone	1.024	View
132	3-phenylphenol	1.351	View
133	2,5-dinitrophenol	0.950	View
134	2,4-dinitrophenol	1.077	View
135	4,6-dinitro-2-methylphenol	1.721	View
136	2,6-dinitrophenol	0.539	View
137	3,4-dinitrophenol	0.266	View
138	2,4-chloro-6-nitrophenol	1.745	View
139	2,6-dinitro-4-cresol	1.229	View
140	2,6-dichloro-4-nitrophenol	0.632	View
141	2,3-dinitrophenol	0.463	View
142	2,3,5,6-tetrafluorophenol	1.167	View
143	pentafluorophenol	1.638	View
144	2,4,6-nitrophenol	-0.155	View
145	2,6-bromo-4-nitrophenol	1.356	View
146	2,3-dicyanohydroquinone	-0.441	View
147	4-acetamidophenol	-0.820	View
148	2-amino-4-(tert-)butylphenol	0.366	View
149	4-aminophenol	-0.076	View
150	2,4-diaminophenol	0.127	View
151	5-amino-2-methoxyphenol	0.450	View
152	4-amino-2-methylphenol	1.307	View
153	6-amino-2,4-dimethylphenol	0.886	View
154	3-aminophenol	-0.524	View
155	2-aminophenol	0.939	View
156	5-chloro-2-hydroxyaniline	0.775	View
157	4-amino-2,3-dimethylphenol	1.440	View
158	5-amino-2-methoxyphenol	0.050	View
159	hydroquinone	0.473	View
160	methylhydroquinone	1.858	View
161	2,3-dimethylhydroquinone	1.413	View
162	trimethylhydroquinone	1.342	View
163	chlorohydroquinone	1.262	View
164	bromohydroquinone	1.678	View
165	phenylhydroquinone	2.005	View
166	methoxyhydroquinone	2.202	View
167	catechol	0.752	View
168	1,2,4-trihydroxybenzene	0.439	View
169	1,2,3-trihydroxybenzene	0.850	View
170	3-methylcatechol	0.280	View
171	4-methylcatechol	0.368	View
172	4-chlorocatechol	1.061	View
173	4-nitrophenol	1.420	View
174	4-nitrosophenol	0.654	View
175	4-methyl-2-nitrophenol	0.571	View
176	4-amino-2-nitrophenol	0.879	View
177	4-methyl-3-nitrophenol	0.740	View
178	3-methyl-4-nitrophenol	1.729	View
179	2-chloromethyl-4-nitrophenol	0.750	View
180	5-hydroxy-2-nitrobenzaldehyde	0.330	View
181	5-fluoro-2-nitrophenol	1.125	View
182	3-nitrophenol	0.506	View
183	2-chloro-4-nitrophenol	1.585	View
184	2-amino-4-chloro-5-nitrophenol	1.174	View
185	4-chloro-6-nitro-3-methylphenol	1.638	View
186	2-nitrophenol	0.670	View
187	4-chloro-2-nitrophenol	2.053	View
188	2-amino-4-nitrophenol	0.475	View
189	3-hydroxy-4-nitrobenzaldehyde	0.270	View
190	4-hydroxy-3-nitrobenzaldehyde	0.610	View
191	5-hydroxy-2-nitrobenzaldehyde	0.440	View
192	3-fluoro-4-nitrophenol	0.935	View
193	4-nitro-3-(trifluoromethyl)-phenol	1.652	View
194	4-nitrocatechol	1.170	View
195	2-nitroresorcinol	0.658	View
196	tetramethylhydroquinone	1.281	View
197	tetrachlorohydroquinone	2.109	View
198	tetrafluorohydroquinone	1.844	View

Bibliography

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.; Riggin, G. W. Predictive correlations for the toxicity of alkyl- and halogen-substituted phenols. Toxicol. Lett. 1985, 25, 47–54. http://dx.doi.org/10.1016/0378-4274(85)90099-2
Schultz, T. W.; Holcombe, G. W.; Phipps, G. L. Relationships of quantitative structure-activity to comparative toxicity of selected phenols in the Pimephales promelas and Tetrahymena pyriformis test systems. Ecotox. Environ. Saf. 1986, 12, 146–153. http://dx.doi.org/10.1016/0147-6513(86)90051-5
Schultz, T. W.; Lin, D. T.; Wilke, T. S.; Arnold, L. M. Quantitative structure-activity relationships for the Tetrahymena pyriformis population growth endpoint: a mechanism of action approach. In Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology; Karcher, W.; Devillers, J., Eds.; Joint Research Centre; 1990.
Schultz, T. W.; Lin, D. T.; Wesley, S. K. QSARs for monosubstituted phenols and the polar narcosis mechanism of toxicity. Quality Assur. Good Pract. Regul. Law 1992, 1, 132–143.
Cajina-Quezada, M.; Schultz, T. W. Structure-toxicity relationships for selected weak acid respiratory uncouplers. Aquat. Toxicol. 1990, 17, 239–252. http://dx.doi.org/10.1016/0166-445X(90)90066-X
Cronin, M. T. D.; Schultz, T. W. Structure-toxicity relationships for phenols to Tetrahymena pyriformis. Chemosphere 1996, 32, 1453–1468. http://dx.doi.org/10.1016/0045-6535(96)00054-9
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.

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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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