Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

30 compounds | Property M6.pLC50: Fathead minnow toxicity as log(1/LC50) [-log(mmol/L)]

ID	Name	M6.pLC50	Details
348	1,2-diethyl benzene-1,2-dicarboxylate i	1.12	View
352	1,3-diethyl propanedioate i	1.03	View
354	butyl acetate i	0.81	View
359	2,4-dibutylbenzene-1,3-dicarboxylic acid i	2.6	View
360	methyl acetate i	-0.64	View
361	1,2-diphenyl benzene-1,2-dicarboxylate i	2.4	View
362	1,2-dibutyl benzene-1,2-dicarboxylate i	2.49	View
363	ethyl 4-aminobenzoate i	0.67	View
364	1,6-dibutyl hexanedioate i	1.85	View
365	2-methylpropyl prop-2-enoate i	1.79	View
366	propyl acetate i	0.23	View
367	1,10-diethyl decanedioate i	1.97	View
368	2-ethoxyethyl acetate i	0.5	View
369	ethyl 2-hydroxybenzoate i	0.93	View
370	ethyl hexanoate i	1.21	View
371	1,4-dibutyl butanedioate i	1.71	View
372	1,6-diethyl hexanedioate i	1.02	View
373	ethyl acetate i	-0.42	View
374	hexyl acetate i	1.52	View
375	methyl 4-nitrobenzoate i	0.89	View
376	2-hydroxyethyl prop-2-enoate i	1.38	View
377	(2R)-2-hydroxypropyl prop-2-enoate i	1.59	View
378	methyl 4-chlorobenzoate i	1.19	View
379	methyl 2,4-dihydroxybenzoate i	0.64	View
380	hexyl prop-2-enoate i	2.14	View
381	methyl 2,5-dichlorobenzoate i	1.17	View
382	cyclohexyl prop-2-enoate i	2.02	View
383	1,4-dimethyl 2-nitrobenzene-1,4-dicarboxylate i	1.56	View
384	1,4-dimethyl 2-aminobenzene-1,4-dicarboxylate i	1.4	View
385	methyl 4-chloro-2-nitrobenzoate i	0.9	View

Bibliography

Cash, G. G.; Clements, R. G. Comparison of Structure-Activity Relationships Derived from Two Methods for Estimating Octanol-Water Partition Coefficients. SAR QSAR Environ. Res. 1996, 5, 113-124. http://dx.doi.org/10.1080/10629369608031711
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