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

Search

Chemical search

Advanced Search

Browse

All of QsarDB
Communities & Collections By Submit Date Authors Titles Journals Endpoints Species Descriptor calculation software Modeling software Model type
This Collection
By Submit Date Authors Titles Journals Endpoints Species Descriptor calculation software Modeling software Model type

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.

Bibliography

Search

Browse

All of QsarDB

This Collection

My Account