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10967/83 - QDB Compounds

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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

  1. 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. http://dx.doi.org/10.1002/qsar.200430909

  2. 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

  3. Schultz, T. W. TETRATOX: Tetrahymena pyriformis population growth impairment endpoint - a surrogate for fish lethality. Toxicol. Mech. Meth. 1997, 7, 289–309. http://dx.doi.org/10.1080/105172397243079