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10967/114 - QDB Compounds

QsarDB Repository

Papa, E.; Villa, F.; Gramatica, P. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). J. Chem. Inf. Model. 2005, 45, 5, 1256–1266.

449 compounds | Property pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [log(L/mmol)]

ID Name pLC50 Details
2 2,4-Dinitrophenol 4.228 View
5 Pentobarbital sodium i 3.7 View
6 Amobarbital 3.423 View
8 2,3,4,6-Tetrachlorophenol 5.352 View
9 4-Chloro-3-methylphenol 4.416 View
10 Tolazoline hydrochloride i 2.745 View
11 Diethyl ether 1.462 View
13 Carbaryl (sevin) 4.362 View
14 Ethanol 0.496 View
15 Nicotine sulfate i 4.486 View
16 2-Hydroxybenzamide 3.133 View
18 p-Phenoxybenzaldehyde 4.634 View
19 Methanol 0.037 View
23 Methyl sulfoxide 0.362 View
25 2,2'-Methylenebis(3,4,6-trichlorophenol) 7.287 View
26 4'-Aminopropiophenone 3.009 View
28 1-Butanol 1.633 View
29 1-Pentanol 2.272 View
31 1,1,1-Trichloroethane 3.45 View
32 Acetonitrile 1.398 View
37 3,3-Dimethyl-2-butanone 3.061 View
38 Pentachloroethane 4.429 View
39 3-Methyl-3-pentanol 2.182 View
41 1-Ethynyl-cyclohexanol 2.686 View
42 Isobutanol 1.714 View
43 1,2-Dichloropropane 2.951 View
44 2-Butanol 1.305 View
45 2-Butanone 1.35 View
47 1,1,2-Trichloroethane 3.213 View
48 Trichloroethylene 3.474 View
49 Methyl acetate 2.317 View
50 1,1,2,2-Tetrachloroethane 3.917 View
52 4-tert-Pentylphenol 4.801 View
53 alpha,alpha-2,6-Tetrachlorotoluene 5.375 View
54 Acenaphthene 4.95 View
56 Rotenone i 7.88 View
58 Di-n-butyl phthalate 5.445 View
59 Salicylanilide 4.732 View
60 Hexachloro-1,3-butadiene 6.462 View
61 Pentachlorophenol 6.079 View
65 1-Chloro-2-nitrobenzene 3.73 View
66 2-Nitrophenol 2.939 View
67 2-sec-Butyl-4,6-dinitrophenol 5.652 View
68 2-Hydroxybenzaldehyde 4.726 View
72 Naphthalene 4.32 View
74 2-(N-Ethyl-m-toluidino)ethanol 3.53 View
75 1-Benzoylacetone 5.169 View
76 Ethyl p-aminobenzoate 3.665 View
78 2,4-Dihydroxybenzaldehyde 4.023 View
79 o-Xylene 3.812 View
81 1,2-Dichlorobenzene 4.191 View
84 2-Chlorophenol 4.052 View
85 1,2,4-Trimethylbenzene 4.192 View
86 3,4-Dichlorotoluene 4.743 View
87 3,4-Dichloroaniline 4.331 View
88 1,2,4,5-Tetrachlorobenzene 5.801 View
91 1,2,3-Trichloropropane 3.408 View
95 2,2'-Methylenebis(4-chlorophenol) 5.939 View
96 4-t-Butylphenol 4.465 View
97 Acetophenone 2.87 View
99 m-Aminoacetophenone 2.549 View
100 3-Nitrotoluene 3.728 View
102 4-Nitroaniline 3.043 View
103 4-Nitrophenol 3.492 View
104 p-(Dimethylamino)benzaldehyde 3.514 View
108 Benzylamine 3.021 View
109 Benzaldehyde 4.032 View
110 N-Methylaniline 3.03 View
111 2-Cyanopyridine 2.157 View
112 2-Ethylpyridine 2.413 View
113 Solketal 0.898 View
118 2-Ethyl-1-hexanol 3.664 View
119 4-Chlorobenzaldehyde 4.804 View
120 5-Ethyl-2-methylpyridine 3.174 View
121 2,4-Dimethylphenol 3.866 View
122 Dibutyl fumarate 5.559 View
123 Dibutyl adipate 4.851 View
124 4-Bromoaniline 3.559 View
129 4-Chlorophenol 4.323 View
131 Isobutyl acrylate 4.786 View
136 Propionitrile 1.559 View
137 Chloroacetonitrile 4.748 View
138 2-Methyl-2,4-pentanediol 1.043 View
141 4-Methyl-2-pentanone 2.283 View
142 Isopropyl ether 2.114 View
143 m-Xylene 3.821 View
145 4-Picoline 2.364 View
152 Propyl acetate 3.231 View
155 Butylamine 2.437 View
156 2-Methoxyethylamine 2.156 View
157 Pyrrole 2.504 View
159 Furan 3.048 View
160 5-Methyl-2-hexanone 2.856 View
163 1,4-Dichlorobutane 3.391 View
164 Valeraldehyde 3.824 View
165 2-Butyne-1,4-diol 3.206 View
168 Pyridine 2.9 View
169 1,3,5-Trioxane 1.18 View
170 6-Methyl-5-hepten-2-one 3.168 View
175 1-Hexanol 3.02 View
176 n-Propyl sulfide 3.735 View
178 1,4-Dicyanobutane 1.75 View
180 1-Bromooctane 5.363 View
181 Octylamine 4.396 View
182 1-Octanol 3.983 View
183 2-Undecanone 5.055 View
185 1-Decanol 4.818 View
186 Propoxur 4.376 View
188 Dicofol 5.788 View
189 Fensulfothion 3.854 View
192 2,4,6-Tribromophenol 4.703 View
195 N-Phenyldiethanolamine 2.392 View
199 2,4-Dichlorophenol 4.323 View
200 2,4-Dinitrotoluene 3.876 View
201 3-Ethoxy-4-hydroxybenzaldehyde 3.278 View
202 Vanillin 3.259 View
204 1-Chloro-3-nitrobenzene 3.924 View
205 Malathion 4.37 View
207 p-Isopropyl benzaldehyde 4.35 View
208 Diphenylamine 4.65 View
210 4-Ethylphenol 4.07 View
211 2-Methylvaleraldehyde 3.727 View
212 2,4-Pentanedione 2.87 View
213 Ethyl hexanoate 4.21 View
215 Butyl acetate 3.81 View
217 Dodecylamine 6.255 View
218 Tributyl phosphate 4.449 View
219 1-Chloro-2-propanol 2.586 View
221 2-Phenyl-3-butyn-2-ol 3.112 View
222 2,6-Di-tert-butyl-4-methylphenol 5.783 View
223 Phenyl 4-aminosalicylate 4.683 View
224 N,N-Diethyl-m-toluamide 3.24 View
225 Dibutyl succinate 4.713 View
226 2-Aminoethanol 1.47 View
227 Ethyl acetate 2.583 View
230 1,3-Dichloropropane 3.008 View
231 Hexyl acetate 4.516 View
234 o-Vanillin 4.801 View
236 4-Methoxyphenol 3.053 View
240 2,5-Dinitrophenol 4.74 View
243 Diazinon 4.513 View
248 alpha,alpha,alpha-4-Tetrafluoro-o-toluidine 3.782 View
250 alpha,alpha,alpha-Trifluoro-o-tolunitrile 3.608 View
259 2,4,6-Trimethylphenol 4.02 View
260 o-Tolunitrile 3.418 View
261 o-Tolualdehyde 3.356 View
263 Amylbenzene 4.938 View
264 tert-Butyl acetate 2.551 View
265 1,3-Dichlorobenzene 4.263 View
266 2-Hydroxy-4-methoxyacetophenone 3.379 View
267 o-Nitrobenzaldehyde 4.021 View
269 3-Methyl-2-butanone 2 View
270 2,6-Dinitrophenol 3.666 View
272 N-Allylaniline 3.569 View
273 4-Ethylaniline 3.22 View
274 Isovaleraldehyde 4.424 View
275 2-Hexanone 2.37 View
277 2-Tridecanone 5.742 View
278 1,2-Dimethylpropylamine 2.487 View
279 2,4-Dimethyl-3-pentanol 2.854 View
280 N,N-Diphenylformamide 3.812 View
284 2,4-Dimethoxybenzaldehyde 3.917 View
285 2-Chloro-4-methylaniline 3.596 View
289 4-Nitrophenyl phenyl ether 4.91 View
293 1,5-Dichloropentane 3.746 View
294 1-Bromoheptane 5.086 View
295 Propyl disulfide 4.759 View
296 1,2,3,4-Tetrachlorobenzene 5.29 View
298 4-Propylphenol 4.093 View
301 1-Methylheptylamine 4.403 View
303 Dipentyl ether 4.703 View
305 2-Methylimidazole 2.458 View
306 gamma-Decanolactone 3.976 View
310 N,N-Dibutylformamide 3.246 View
311 2-Butyn-1-ol 3.841 View
316 Carbophenothion 6.161 View
317 Triphenylphosphine oxide 3.715 View
318 2-Hydroxyethyl acrylate 4.384 View
320 2-Nonanone 3.971 View
321 trans-1,2-Dichlorocyclohexane i 3.92 View
322 4-Phenoxyphenol 4.575 View
323 2-Hydroxyethyl methacrylate 2.759 View
325 2,4-Dichlorobenzaldehyde 4.988 View
327 1,1,1,3,3,3-Hexafluoro-2-propanol 2.839 View
328 1,5-Hexadien-3-ol 3.411 View
329 3-Butyn-1-ol 3.288 View
333 4-Phenylpyridine 3.984 View
336 2-Amino-5-bromopyridine 2.99 View
339 Methyl p-chlorobenzoate 4.191 View
340 Butyl phenyl ether 4.416 View
341 Methyl 4-cyanobenzoate 3.537 View
344 3-Benzyloxyaniline i 4.307 View
345 Carbofuran 5.419 View
347 1,9-Decadiene 5.678 View
350 2-Allylphenol 3.951 View
351 4-tert-Butylstyrene 5.515 View
352 3,5-Dichloro-4-hydroxybenzonitrile 3.889 View
354 4,4'-Dihydroxydiphenyl ether 4.544 View
356 Decylamine 5.184 View
359 O-Ethyl O-(p-nitrophenyl) phenylphosphonothioate 6.613 View
360 4-Pentyn-2-ol 3.38 View
361 Methyl 2,4-dihydroxybenzoate 3.565 View
362 Pentachloropyridine 5.728 View
363 (1R,2S,5R)-(-)-Menthol i 3.917 View
364 2',4'-Dichloroacetophenone 4.208 View
366 alpha,alpha,alpha-4-Tetrafluoro-m-toluidine 3.775 View
367 trans-2-Phenyl-1-cyclohexanol 3.599 View
369 2,3,6-Trimethylphenol 4.22 View
370 n-Undecyl cyanide 5.625 View
372 2,4-Dichlorobenzamide 3.298 View
374 4,5-Dichloroguaiacol 4.635 View
376 p-tert-Butylphenyl methylcarbamate 4.317 View
377 3-(3-Pyridyl)-1-propanol 2.961 View
378 Tridecylamine 6.484 View
379 2-Amino-4'-chlorobenzophenone 5.039 View
380 Methyl 2,5-dichlorobenzoate 4.166 View
382 5-Bromovanillin 3.588 View
387 2,3-Dimethylvaleraldehyde 3.854 View
388 Isopropyl disulfide 4.257 View
392 2,3,4,5-Tetrachlorophenol 5.752 View
396 5-Chloro-2-mercaptobenzothiazole 4.798 View
398 3,6-Dithiaoctane 3.397 View
400 2-Amino-4-chloro-6-methylpyrimidine 3.008 View
402 2-Dimethylaminopyridine 2.983 View
405 1,1,1-Trichloro-2-methyl-2-propanol i 3.119 View
408 1,3,5-Trichloro-2,4-dinitrobenzene 6.087 View
410 2-Bromo-3-pyridinol 2.569 View
411 2-Chloro-3-pyridinol 2.319 View
412 Tripropargylamine 2.647 View
413 N,N-bis(2,2-Diethoxyethyl)methylamine 2.618 View
414 3-Hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene 5.192 View
417 1-Heptyn-3-ol 4.804 View
418 p-Ethoxybenzaldehyde 3.728 View
419 Resmethrin 7.751 View
424 4-Benzoylpyridine 3.25 View
425 2,2,5,5-Tetramethyltetrahydrofuran 2.883 View
427 Alachlor 4.733 View
429 6-Chloro-2-pyridinol 2.782 View
431 4-(Diethylamino)salicylaldehyde 4.557 View
432 3,6-Dimethyl-1-heptyn-3-ol 3.457 View
436 2-Methyl-3,3,4,4-tetrafluoro-2-butanol 2.439 View
437 Chloromethyl styrene i 5.692 View
440 4-Hexyloxyaniline 4.808 View
442 Fenvalerate 8.447 View
443 Permethrin 7.388 View
444 3,8-Dithiadecane 4.469 View
445 2'-(Octyloxy)-acetanilide 5.767 View
446 p-(tert-Butyl)benzamide 3.745 View
448 3-(4-tert-Butylphenoxy)benzaldehyde 5.837 View
1 Phenobarbital 2.681 View
3 Urethane 1.23 View
4 Benzamide 2.263 View
7 Caffeine 3.109 View
12 Aniline 2.948 View
17 Hexanal 3.758 View
20 2-Propanol 0.842 View
21 Acetone 0.91 View
22 Chloroform 3.228 View
24 Hexachloroethane 5.222 View
27 1-Propanol 1.121 View
30 Benzene 3.502 View
33 Ethanal 3.115 View
34 Dichloromethane 2.41 View
35 tert-Butanol 1.063 View
36 2,2,2-Trifluoroethanol 2.924 View
40 3-Methyl-1-pentyn-3-ol 1.906 View
46 1-Amino-2-propanol 1.474 View
51 beta-Ionone 4.577 View
55 3-Methylindole 4.171 View
57 Diethyl phthalate 3.845 View
62 2,4,6-Trichlorophenol 4.606 View
63 3-Trifluoromethyl-4-nitrophenol 4.355 View
64 Anthranilamide 2.537 View
69 1-Naphthol 4.493 View
70 2-Phenylphenol 4.442 View
71 3,5-Dibromosalicylaldehyde 5.518 View
73 N,N-Diethylaniline 3.959 View
77 Piperine 4.561 View
80 o-Cresol 3.889 View
82 2-Chloroaniline 4.347 View
83 2-Fluorotoluene 3.754 View
89 2,3-Dibromopropanol 3.487 View
90 2-Methylbutyraldehyde 3.936 View
92 3-Pentanone 1.747 View
93 2-(Diisopropylamino)ethanol 2.859 View
94 2,4-Dinitroaniline 4.092 View
98 Nitrobenzene 3.015 View
101 N,N-Dimethyl-p-toluidine 3.442 View
105 N,N-Diethylethanolamine 1.818 View
106 Ethylbenzene 4.005 View
107 Styrene 4.41 View
114 Phenyl ether 4.629 View
115 Benzyl-tert-butanol 3.393 View
116 4-Butylaniline 4.165 View
117 4-Nonylphenol 6.2 View
125 p-Xylene 4.078 View
126 p-Cresol 3.815 View
127 1,4-Dichlorobenzene 4.561 View
128 4-Chloroaniline 3.609 View
130 4-Methylaniline 2.827 View
132 1-Bromopropane 3.262 View
133 1,2-Dichloroethane 2.863 View
134 2-Chloroethanol 3.176 View
135 Propylamine 2.283 View
139 tert-Octylamine 3.721 View
140 tert-Butyl sulfide 3.701 View
144 Toluene 3.406 View
146 Chlorobenzene 3.824 View
147 Cyclohexanol 2.153 View
148 Cyclohexanone 2.199 View
149 Phenol 3.46 View
150 3-Picoline 2.81 View
151 2-Picoline 2.016 View
153 1,3-Dibromopropane 4.985 View
154 1-Bromobutane 3.572 View
158 Tetrahydrofuran 1.523 View
161 2-Heptanone 2.939 View
162 Hexane 4.538 View
166 2-(Ethylamino)ethanol 1.78 View
167 Cyclohexane 4.269 View
171 2-Octanone 3.551 View
172 2-Ethoxyethyl acetate 3.496 View
173 1-Bromohexane 4.68 View
174 Hexylamine 3.253 View
177 Heptylamine 3.723 View
179 1-Heptanol 3.527 View
184 Nonylamine 4.822 View
187 2,2,2-Trichloroethanol 2.699 View
190 Phenyl salicylate 5.259 View
191 Ethyl salicylate 3.914 View
193 4-Amino-2-nitrophenol 3.629 View
194 Benzophenone 4.093 View
196 4-(Diethylamino)benzaldehyde 3.87 View
197 Catechol 4.077 View
198 1,2,4-Trichlorobenzene 4.783 View
203 N,N-Dimethylaniline 3.19 View
206 2-Chloro-4-nitroaniline 3.934 View
209 2-Phenoxyethanol 2.604 View
214 Butanal 3.69 View
216 1,4-Dioxane 0.932 View
220 5,5-Dimethyl-1,3-cyclohexanedione i 4.002 View
228 2,6-Dimethylmorpholine 2.474 View
229 1,3-Diethylbenzene 4.51 View
232 Butyl ether 3.606 View
233 1-Nonanol 4.403 View
235 3-Methoxyphenol 3.225 View
237 p-Dimethoxybenzene 3.072 View
238 2,3-Benzofuran 3.924 View
239 Bromacil 3.148 View
241 Diuron 4.215 View
242 p-Fluorophenyl ether 5.261 View
244 1-Fluoro-4-nitrobenzene 3.696 View
245 alpha,alpha,alpha-Trifluoro-m-tolunitrile 3.555 View
246 4-Fluoroaniline 3.818 View
247 2-Chloro-6-fluorobenzaldehyde 4.227 View
249 o-Fluorobenzaldehyde 4.964 View
251 alpha,alpha,alpha-Trifluoro-m-tolualdehyde 5.275 View
252 4-Fluoro-N-methylaniline 3.513 View
253 Cineole 3.18 View
254 2,3-Dihydrobenzofuran 3.167 View
255 3-Pyridinecarboxaldehyde 3.815 View
256 5-Nonanone 3.662 View
257 2,3-Dimethyl-1,3-butadiene 4.075 View
258 Flavone 4.803 View
262 4,6-Dinitro-o-cresol 5.059 View
268 4-Nitrobenzaldehyde 4.175 View
271 1,2-Dibromobenzene 4.764 View
276 2,4-Hexadiene 3.614 View
281 Pentabromophenol 6.72 View
282 Pentachlorobenzene 6 View
283 2,4,6-Triiodophenol 5.591 View
286 4-Ethoxy-2-nitroaniline 3.846 View
287 Methyl p-nitrobenzoate 3.881 View
288 4-Nitrobenzamide 3.097 View
290 Benzyl sulfoxide 3.459 View
291 4-(2-Hydroxyethyl)morpholine 1.685 View
292 2,5-Dimethylfuran 3.131 View
297 2,3,4-Trichloroaniline 4.733 View
299 Pentafluorobenzaldehyde 5.251 View
300 2,2-Dichloroacetamide 2.725 View
302 2-Decanone 4.51 View
304 4-Methyloxazole 1.777 View
307 4,6-Dimethoxy-2-hydroxybenzaldehyde 4.832 View
308 Propanil 4.405 View
309 3,4-Dichloro-1-butene 4.184 View
312 2,5-Dimethyl-2,4-hexadiene 4.465 View
313 1-Adamantanamine 3.782 View
314 3-Cyano-4,6-dimethyl-2-hydroxypyridine 2.975 View
315 Pentafluoroaniline 3.693 View
319 1-Octyn-3-ol 5.485 View
324 3-Bromothiophene 4.421 View
326 Phenyl disulfide 6.298 View
330 cis-3-Hexen-1-ol i 2.42 View
331 trans-3-Hexen-1-ol 2.568 View
332 2-Acetyl-1-methylpyrrole 2.895 View
334 Phenyl sulfoxide 3.365 View
335 2-Hydroxypropyl acrylate 4.59 View
337 Diethyl benzylphosphonate 2.832 View
338 4-Acetylpyridine 2.858 View
342 Tetrachlorocatechol 5.29 View
343 3,4-Dimethyl-1-pentyn-3-ol 2.738 View
346 tert-Butyl methyl ether 2.118 View
348 p-Phenylazophenol 5.229 View
349 3,5-Diiodo-4-hydroxybenzonitrile 4.737 View
353 Di-n-butylterephthalate 5.674 View
355 2,6-Dichlorobenzamide 2.608 View
357 Aminocarb 5.029 View
358 2,4,5-Tribromoimidazole 4.697 View
365 n-Octyl cyanide 4.424 View
368 2-Ethoxyethyl methacrylate 3.757 View
371 o-Methoxybenzamide 3.1 View
373 Tetrahydrofurfuryl methacrylate 3.691 View
375 Benzyl methacrylate 4.577 View
381 Chlorpyrifos 6.042 View
383 Cyclohexyl acrylate 5.018 View
384 4,5-Dichlorocatechol 5.303 View
385 2,3,5,6-Tetrachloroaniline 5.932 View
386 2,6-Diphenylpyridine 6.042 View
389 2,4,5-Trimethoxybenzaldehyde 3.598 View
390 Isopropyl methacrylate 3.528 View
391 1-Hexen-3-ol 3.518 View
393 1,2-Bis(4-pyridyl)ethane 3.086 View
394 1,3-Diethyl-2-thiobarbituric acid 1.647 View
395 Dimethyl nitroterephthalate 4.564 View
397 Dimethyl aminoterephthalate 4.37 View
399 4'-Chloro-3'-nitroacetophenone 4.56 View
401 2,6-Dimethoxytoluene 3.877 View
403 2,2-Dimethylpropylamine 2.264 View
404 2-Amino-5-chlorobenzonitrile 3.727 View
406 2-Dodecanone 5.194 View
407 4-Dimethylaminocinnamaldehyde 4.473 View
409 2-Chloro-5-nitrobenzaldehyde 4.681 View
415 1-(2-Chloroethyl)pyrrolidine hydrochloride i 2.941 View
416 Undecylamine 5.912 View
420 alpha,alpha,alpha',alpha'-Tetrabromo-o-xylene 5.985 View
421 2',3',4'-Trichloroacetophenone 5.048 View
422 2',3',4'-Trimethoxyacetophenone 3.024 View
423 4-Bromophenyl 3-pyridyl ketone 4.109 View
426 3-Hydroxy-2-nitropyridine 2.924 View
428 4-Octylaniline 6.233 View
430 3-Amino-5,6-dimethyl-1,2,4-triazine 2.115 View
433 2,4,5-Trimethyloxazole 2.394 View
434 m-Bromobenzamide 3.334 View
435 2,6-Diisopropylaniline 4.064 View
438 2-(Bromomethyl)tetrahydro-2H-pyran 2.941 View
439 4-Decylaniline 6.575 View
441 Methyl 4-chloro-2-nitrobenzoate 3.891 View
447 3-Butyn-2-ol 3.777 View
449 3-(3,4-Dichlorophenoxy)benzaldehyde 5.95 View

Bibliography

  1. Papa, E.; Villa, F.; Gramatica, P. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). J. Chem. Inf. Model. 2005, 45, 1256–1266. http://dx.doi.org/10.1021/ci050212l

  2. Russom, C. L.; Bradbury, S. P.; Broderius, S. J.; Drummond, R. A.; Hammermeister, D. E. Predicting modes of toxic action from chemical structure: Acute toxicity in the fathead minnow (Pimephales promelas). Environ. Toxicol. Chem. 1997, 16, 948–967. http://dx.doi.org/10.1002/etc.5620160514