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

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. https://doi.org/10.1021/ci050212l
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. https://doi.org/10.1002/etc.5620160514

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.

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