Aptula, A.O.; Jeliazkova, N.G.; Schultz, T.W.; Cronin, M.T.D. The Better Predictive Model: High q2 for the Training Set or Low Root Mean Square Error of Prediction for the Test Set?. QSAR Comb. Sci. 2005, 24, 3, 385–396.

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	Resorcinol	-0.65	View
204	4-(4-hydroxyphenyl)-2-butanone	-0.50	View
205	3-methoxyphenol	-0.33	View
206	Ethyl-4-hydroxy-3-methoxyphenyl acetate	-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

Aptula, A. O.; Jeliazkova, N. G.; Schultz, T. W.; Cronin, M. T. D. The Better Predictive Model: High q2 for the Training Set or Low Root Mean Square Error of Prediction for the Test Set?. QSAR Comb. Sci. 2005, 24, 385–396. https://doi.org/10.1002/qsar.200430909
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. 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

10967/83 - QDB Compounds

QsarDB Repository

Aptula, A.O.; Jeliazkova, N.G.; Schultz, T.W.; Cronin, M.T.D. The Better Predictive Model: High q2 for the Training Set or Low Root Mean Square Error of Prediction for the Test Set?. QSAR Comb. Sci. 2005, 24, 3, 385–396.

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