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)]

IDNamepLC50Details
22,4-Dinitrophenol4.228View
5Pentobarbital sodium i3.7View
6Amobarbital 3.423View
82,3,4,6-Tetrachlorophenol5.352View
94-Chloro-3-methylphenol4.416View
10Tolazoline hydrochloride i2.745View
11Diethyl ether1.462View
13Carbaryl (sevin)4.362View
14Ethanol0.496View
15Nicotine sulfate i4.486View
162-Hydroxybenzamide3.133View
18p-Phenoxybenzaldehyde4.634View
19Methanol0.037View
23Methyl sulfoxide0.362View
252,2'-Methylenebis(3,4,6-trichlorophenol)7.287View
264'-Aminopropiophenone3.009View
281-Butanol1.633View
291-Pentanol2.272View
311,1,1-Trichloroethane3.45View
32Acetonitrile1.398View
373,3-Dimethyl-2-butanone3.061View
38Pentachloroethane4.429View
393-Methyl-3-pentanol2.182View
411-Ethynyl-cyclohexanol2.686View
42Isobutanol1.714View
431,2-Dichloropropane2.951View
442-Butanol1.305View
452-Butanone1.35View
471,1,2-Trichloroethane 3.213View
48Trichloroethylene3.474View
49Methyl acetate2.317View
501,1,2,2-Tetrachloroethane3.917View
524-tert-Pentylphenol4.801View
53alpha,alpha-2,6-Tetrachlorotoluene5.375View
54Acenaphthene4.95View
56Rotenone i7.88View
58Di-n-butyl phthalate5.445View
59Salicylanilide4.732View
60Hexachloro-1,3-butadiene6.462View
61Pentachlorophenol6.079View
651-Chloro-2-nitrobenzene3.73View
662-Nitrophenol2.939View
672-sec-Butyl-4,6-dinitrophenol5.652View
682-Hydroxybenzaldehyde4.726View
72Naphthalene4.32View
742-(N-Ethyl-m-toluidino)ethanol3.53View
751-Benzoylacetone5.169View
76Ethyl p-aminobenzoate3.665View
782,4-Dihydroxybenzaldehyde4.023View
79o-Xylene3.812View
811,2-Dichlorobenzene4.191View
842-Chlorophenol4.052View
851,2,4-Trimethylbenzene4.192View
863,4-Dichlorotoluene4.743View
873,4-Dichloroaniline4.331View
881,2,4,5-Tetrachlorobenzene5.801View
911,2,3-Trichloropropane3.408View
952,2'-Methylenebis(4-chlorophenol)5.939View
964-t-Butylphenol4.465View
97Acetophenone2.87View
99m-Aminoacetophenone2.549View
1003-Nitrotoluene3.728View
1024-Nitroaniline3.043View
1034-Nitrophenol3.492View
104p-(Dimethylamino)benzaldehyde3.514View
108Benzylamine3.021View
109Benzaldehyde4.032View
110N-Methylaniline3.03View
1112-Cyanopyridine2.157View
1122-Ethylpyridine2.413View
113Solketal0.898View
1182-Ethyl-1-hexanol3.664View
1194-Chlorobenzaldehyde4.804View
1205-Ethyl-2-methylpyridine3.174View
1212,4-Dimethylphenol3.866View
122Dibutyl fumarate5.559View
123Dibutyl adipate4.851View
1244-Bromoaniline3.559View
1294-Chlorophenol4.323View
131Isobutyl acrylate4.786View
136Propionitrile1.559View
137Chloroacetonitrile4.748View
1382-Methyl-2,4-pentanediol1.043View
1414-Methyl-2-pentanone2.283View
142Isopropyl ether2.114View
143m-Xylene3.821View
1454-Picoline2.364View
152Propyl acetate3.231View
155Butylamine2.437View
1562-Methoxyethylamine2.156View
157Pyrrole2.504View
159Furan3.048View
1605-Methyl-2-hexanone2.856View
1631,4-Dichlorobutane3.391View
164Valeraldehyde3.824View
1652-Butyne-1,4-diol3.206View
168Pyridine2.9View
1691,3,5-Trioxane1.18View
1706-Methyl-5-hepten-2-one3.168View
1751-Hexanol 3.02View
176n-Propyl sulfide3.735View
1781,4-Dicyanobutane1.75View
1801-Bromooctane5.363View
181Octylamine4.396View
1821-Octanol 3.983View
1832-Undecanone5.055View
1851-Decanol4.818View
186Propoxur4.376View
188Dicofol5.788View
189Fensulfothion3.854View
1922,4,6-Tribromophenol4.703View
195N-Phenyldiethanolamine2.392View
1992,4-Dichlorophenol4.323View
2002,4-Dinitrotoluene3.876View
2013-Ethoxy-4-hydroxybenzaldehyde3.278View
202Vanillin3.259View
2041-Chloro-3-nitrobenzene3.924View
205Malathion4.37View
207p-Isopropyl benzaldehyde4.35View
208Diphenylamine4.65View
2104-Ethylphenol4.07View
2112-Methylvaleraldehyde3.727View
2122,4-Pentanedione2.87View
213Ethyl hexanoate4.21View
215Butyl acetate3.81View
217Dodecylamine6.255View
218Tributyl phosphate4.449View
2191-Chloro-2-propanol2.586View
2212-Phenyl-3-butyn-2-ol3.112View
2222,6-Di-tert-butyl-4-methylphenol5.783View
223Phenyl 4-aminosalicylate4.683View
224N,N-Diethyl-m-toluamide3.24View
225Dibutyl succinate4.713View
2262-Aminoethanol1.47View
227Ethyl acetate2.583View
2301,3-Dichloropropane3.008View
231Hexyl acetate4.516View
234o-Vanillin4.801View
2364-Methoxyphenol3.053View
2402,5-Dinitrophenol4.74View
243Diazinon4.513View
248alpha,alpha,alpha-4-Tetrafluoro-o-toluidine3.782View
250alpha,alpha,alpha-Trifluoro-o-tolunitrile3.608View
2592,4,6-Trimethylphenol4.02View
260o-Tolunitrile3.418View
261o-Tolualdehyde3.356View
263Amylbenzene4.938View
264tert-Butyl acetate2.551View
2651,3-Dichlorobenzene4.263View
2662-Hydroxy-4-methoxyacetophenone3.379View
267o-Nitrobenzaldehyde4.021View
2693-Methyl-2-butanone2View
2702,6-Dinitrophenol3.666View
272N-Allylaniline3.569View
2734-Ethylaniline 3.22View
274Isovaleraldehyde4.424View
2752-Hexanone2.37View
2772-Tridecanone5.742View
2781,2-Dimethylpropylamine2.487View
2792,4-Dimethyl-3-pentanol2.854View
280N,N-Diphenylformamide3.812View
2842,4-Dimethoxybenzaldehyde3.917View
2852-Chloro-4-methylaniline3.596View
2894-Nitrophenyl phenyl ether4.91View
2931,5-Dichloropentane3.746View
2941-Bromoheptane5.086View
295Propyl disulfide4.759View
2961,2,3,4-Tetrachlorobenzene5.29View
2984-Propylphenol4.093View
3011-Methylheptylamine4.403View
303Dipentyl ether4.703View
3052-Methylimidazole2.458View
306gamma-Decanolactone3.976View
310N,N-Dibutylformamide3.246View
3112-Butyn-1-ol3.841View
316Carbophenothion6.161View
317Triphenylphosphine oxide3.715View
3182-Hydroxyethyl acrylate4.384View
3202-Nonanone3.971View
321trans-1,2-Dichlorocyclohexane i3.92View
3224-Phenoxyphenol4.575View
3232-Hydroxyethyl methacrylate2.759View
3252,4-Dichlorobenzaldehyde4.988View
3271,1,1,3,3,3-Hexafluoro-2-propanol2.839View
3281,5-Hexadien-3-ol3.411View
3293-Butyn-1-ol3.288View
3334-Phenylpyridine3.984View
3362-Amino-5-bromopyridine2.99View
339Methyl p-chlorobenzoate4.191View
340Butyl phenyl ether4.416View
341Methyl 4-cyanobenzoate3.537View
3443-Benzyloxyaniline i4.307View
345Carbofuran5.419View
3471,9-Decadiene5.678View
3502-Allylphenol3.951View
3514-tert-Butylstyrene5.515View
3523,5-Dichloro-4-hydroxybenzonitrile3.889View
3544,4'-Dihydroxydiphenyl ether 4.544View
356Decylamine5.184View
359O-Ethyl O-(p-nitrophenyl) phenylphosphonothioate6.613View
3604-Pentyn-2-ol3.38View
361Methyl 2,4-dihydroxybenzoate3.565View
362Pentachloropyridine5.728View
363(1R,2S,5R)-(-)-Menthol i3.917View
3642',4'-Dichloroacetophenone 4.208View
366alpha,alpha,alpha-4-Tetrafluoro-m-toluidine3.775View
367trans-2-Phenyl-1-cyclohexanol3.599View
3692,3,6-Trimethylphenol4.22View
370n-Undecyl cyanide5.625View
3722,4-Dichlorobenzamide3.298View
3744,5-Dichloroguaiacol4.635View
376p-tert-Butylphenyl methylcarbamate4.317View
3773-(3-Pyridyl)-1-propanol2.961View
378Tridecylamine6.484View
3792-Amino-4'-chlorobenzophenone5.039View
380Methyl 2,5-dichlorobenzoate4.166View
3825-Bromovanillin3.588View
3872,3-Dimethylvaleraldehyde3.854View
388Isopropyl disulfide4.257View
3922,3,4,5-Tetrachlorophenol5.752View
3965-Chloro-2-mercaptobenzothiazole4.798View
3983,6-Dithiaoctane3.397View
4002-Amino-4-chloro-6-methylpyrimidine3.008View
4022-Dimethylaminopyridine2.983View
4051,1,1-Trichloro-2-methyl-2-propanol i3.119View
4081,3,5-Trichloro-2,4-dinitrobenzene6.087View
4102-Bromo-3-pyridinol2.569View
4112-Chloro-3-pyridinol2.319View
412Tripropargylamine2.647View
413N,N-bis(2,2-Diethoxyethyl)methylamine2.618View
4143-Hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene5.192View
4171-Heptyn-3-ol4.804View
418p-Ethoxybenzaldehyde3.728View
419Resmethrin7.751View
4244-Benzoylpyridine3.25View
4252,2,5,5-Tetramethyltetrahydrofuran2.883View
427Alachlor4.733View
4296-Chloro-2-pyridinol2.782View
4314-(Diethylamino)salicylaldehyde4.557View
4323,6-Dimethyl-1-heptyn-3-ol3.457View
4362-Methyl-3,3,4,4-tetrafluoro-2-butanol2.439View
437Chloromethyl styrene i5.692View
4404-Hexyloxyaniline4.808View
442Fenvalerate8.447View
443Permethrin7.388View
4443,8-Dithiadecane4.469View
4452'-(Octyloxy)-acetanilide5.767View
446p-(tert-Butyl)benzamide3.745View
4483-(4-tert-Butylphenoxy)benzaldehyde5.837View
1Phenobarbital 2.681View
3Urethane1.23View
4Benzamide2.263View
7Caffeine3.109View
12Aniline2.948View
17Hexanal3.758View
202-Propanol0.842View
21Acetone0.91View
22Chloroform3.228View
24Hexachloroethane5.222View
271-Propanol1.121View
30Benzene3.502View
33Ethanal3.115View
34Dichloromethane2.41View
35tert-Butanol1.063View
362,2,2-Trifluoroethanol2.924View
403-Methyl-1-pentyn-3-ol1.906View
461-Amino-2-propanol1.474View
51beta-Ionone4.577View
553-Methylindole4.171View
57Diethyl phthalate3.845View
622,4,6-Trichlorophenol4.606View
633-Trifluoromethyl-4-nitrophenol4.355View
64Anthranilamide2.537View
691-Naphthol4.493View
702-Phenylphenol4.442View
713,5-Dibromosalicylaldehyde5.518View
73N,N-Diethylaniline3.959View
77Piperine4.561View
80o-Cresol3.889View
822-Chloroaniline4.347View
832-Fluorotoluene3.754View
892,3-Dibromopropanol3.487View
902-Methylbutyraldehyde3.936View
923-Pentanone1.747View
932-(Diisopropylamino)ethanol2.859View
942,4-Dinitroaniline4.092View
98Nitrobenzene3.015View
101N,N-Dimethyl-p-toluidine3.442View
105N,N-Diethylethanolamine1.818View
106Ethylbenzene4.005View
107Styrene4.41View
114Phenyl ether4.629View
115Benzyl-tert-butanol3.393View
1164-Butylaniline4.165View
1174-Nonylphenol6.2View
125p-Xylene4.078View
126p-Cresol3.815View
1271,4-Dichlorobenzene4.561View
1284-Chloroaniline3.609View
1304-Methylaniline2.827View
1321-Bromopropane3.262View
1331,2-Dichloroethane2.863View
1342-Chloroethanol3.176View
135Propylamine2.283View
139tert-Octylamine3.721View
140tert-Butyl sulfide3.701View
144Toluene3.406View
146Chlorobenzene3.824View
147Cyclohexanol2.153View
148Cyclohexanone2.199View
149Phenol3.46View
1503-Picoline2.81View
1512-Picoline2.016View
1531,3-Dibromopropane4.985View
1541-Bromobutane3.572View
158Tetrahydrofuran1.523View
1612-Heptanone2.939View
162Hexane4.538View
1662-(Ethylamino)ethanol1.78View
167Cyclohexane4.269View
1712-Octanone3.551View
1722-Ethoxyethyl acetate3.496View
1731-Bromohexane4.68View
174Hexylamine3.253View
177Heptylamine3.723View
1791-Heptanol 3.527View
184Nonylamine4.822View
1872,2,2-Trichloroethanol2.699View
190Phenyl salicylate5.259View
191Ethyl salicylate3.914View
1934-Amino-2-nitrophenol3.629View
194Benzophenone4.093View
1964-(Diethylamino)benzaldehyde3.87View
197Catechol4.077View
1981,2,4-Trichlorobenzene4.783View
203N,N-Dimethylaniline3.19View
2062-Chloro-4-nitroaniline3.934View
2092-Phenoxyethanol2.604View
214Butanal3.69View
2161,4-Dioxane0.932View
2205,5-Dimethyl-1,3-cyclohexanedione i4.002View
2282,6-Dimethylmorpholine2.474View
2291,3-Diethylbenzene4.51View
232Butyl ether 3.606View
2331-Nonanol4.403View
2353-Methoxyphenol3.225View
237p-Dimethoxybenzene3.072View
2382,3-Benzofuran3.924View
239Bromacil3.148View
241Diuron4.215View
242p-Fluorophenyl ether5.261View
2441-Fluoro-4-nitrobenzene3.696View
245alpha,alpha,alpha-Trifluoro-m-tolunitrile3.555View
2464-Fluoroaniline3.818View
2472-Chloro-6-fluorobenzaldehyde4.227View
249o-Fluorobenzaldehyde4.964View
251alpha,alpha,alpha-Trifluoro-m-tolualdehyde5.275View
2524-Fluoro-N-methylaniline3.513View
253Cineole3.18View
2542,3-Dihydrobenzofuran3.167View
2553-Pyridinecarboxaldehyde3.815View
2565-Nonanone3.662View
2572,3-Dimethyl-1,3-butadiene4.075View
258Flavone4.803View
2624,6-Dinitro-o-cresol5.059View
2684-Nitrobenzaldehyde4.175View
2711,2-Dibromobenzene4.764View
2762,4-Hexadiene3.614View
281Pentabromophenol6.72View
282Pentachlorobenzene6View
2832,4,6-Triiodophenol5.591View
2864-Ethoxy-2-nitroaniline3.846View
287Methyl p-nitrobenzoate3.881View
2884-Nitrobenzamide3.097View
290Benzyl sulfoxide3.459View
2914-(2-Hydroxyethyl)morpholine1.685View
2922,5-Dimethylfuran3.131View
2972,3,4-Trichloroaniline4.733View
299Pentafluorobenzaldehyde5.251View
3002,2-Dichloroacetamide2.725View
3022-Decanone4.51View
3044-Methyloxazole1.777View
3074,6-Dimethoxy-2-hydroxybenzaldehyde4.832View
308Propanil4.405View
3093,4-Dichloro-1-butene4.184View
3122,5-Dimethyl-2,4-hexadiene4.465View
3131-Adamantanamine3.782View
3143-Cyano-4,6-dimethyl-2-hydroxypyridine2.975View
315Pentafluoroaniline3.693View
3191-Octyn-3-ol5.485View
3243-Bromothiophene4.421View
326Phenyl disulfide6.298View
330cis-3-Hexen-1-ol i2.42View
331trans-3-Hexen-1-ol2.568View
3322-Acetyl-1-methylpyrrole2.895View
334Phenyl sulfoxide3.365View
3352-Hydroxypropyl acrylate4.59View
337Diethyl benzylphosphonate2.832View
3384-Acetylpyridine2.858View
342Tetrachlorocatechol5.29View
3433,4-Dimethyl-1-pentyn-3-ol2.738View
346tert-Butyl methyl ether2.118View
348p-Phenylazophenol5.229View
3493,5-Diiodo-4-hydroxybenzonitrile4.737View
353Di-n-butylterephthalate5.674View
3552,6-Dichlorobenzamide2.608View
357Aminocarb5.029View
3582,4,5-Tribromoimidazole4.697View
365n-Octyl cyanide 4.424View
3682-Ethoxyethyl methacrylate3.757View
371o-Methoxybenzamide3.1View
373Tetrahydrofurfuryl methacrylate3.691View
375Benzyl methacrylate4.577View
381Chlorpyrifos6.042View
383Cyclohexyl acrylate5.018View
3844,5-Dichlorocatechol5.303View
3852,3,5,6-Tetrachloroaniline5.932View
3862,6-Diphenylpyridine6.042View
3892,4,5-Trimethoxybenzaldehyde3.598View
390Isopropyl methacrylate3.528View
3911-Hexen-3-ol3.518View
3931,2-Bis(4-pyridyl)ethane3.086View
3941,3-Diethyl-2-thiobarbituric acid 1.647View
395Dimethyl nitroterephthalate4.564View
397Dimethyl aminoterephthalate4.37View
3994'-Chloro-3'-nitroacetophenone4.56View
4012,6-Dimethoxytoluene3.877View
4032,2-Dimethylpropylamine2.264View
4042-Amino-5-chlorobenzonitrile3.727View
4062-Dodecanone5.194View
4074-Dimethylaminocinnamaldehyde4.473View
4092-Chloro-5-nitrobenzaldehyde4.681View
4151-(2-Chloroethyl)pyrrolidine hydrochloride i2.941View
416Undecylamine5.912View
420alpha,alpha,alpha',alpha'-Tetrabromo-o-xylene5.985View
4212',3',4'-Trichloroacetophenone5.048View
4222',3',4'-Trimethoxyacetophenone3.024View
4234-Bromophenyl 3-pyridyl ketone4.109View
4263-Hydroxy-2-nitropyridine2.924View
4284-Octylaniline6.233View
4303-Amino-5,6-dimethyl-1,2,4-triazine2.115View
4332,4,5-Trimethyloxazole2.394View
434m-Bromobenzamide3.334View
4352,6-Diisopropylaniline 4.064View
4382-(Bromomethyl)tetrahydro-2H-pyran2.941View
4394-Decylaniline6.575View
441Methyl 4-chloro-2-nitrobenzoate3.891View
4473-Butyn-2-ol3.777View
4493-(3,4-Dichlorophenoxy)benzaldehyde5.95View

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