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.

29 compounds | Property M7.pEC50: Daphnia toxicity as log(1/LC50) [-log(mmol/L)]

ID	Name	M7.pEC50	Details
348	1,2-diethyl benzene-1,2-dicarboxylate i	0.41	View
349	butyl 2-methylprop-2-enoate i	0.65	View
350	(2R)-2-ethylhexyl prop-2-enoate i	1.02	View
351	ethenyl propanoate i	0.34	View
352	1,3-diethyl propanedioate i	-0.1	View
356	ethyl prop-2-enoate i	1.36	View
360	methyl acetate i	-1.14	View
362	1,2-dibutyl benzene-1,2-dicarboxylate i	1.91	View
364	1,6-dibutyl hexanedioate i	1.33	View
373	ethyl acetate i	-0.91	View
376	2-hydroxyethyl prop-2-enoate i	2.17	View
434	methyl 2-methylprop-2-enoate i	0.16	View
436	1-benzyl 2-butyl benzene-1,2-dicarboxylate i	2.51	View
754	1,2-bis[(2R)-2-ethylhexyl] benzene-1,2-dicarboxylate i	1.55	View
755	1,2-dioctyl benzene-1,2-dicarboxylate i	2.34	View
2007	methyl prop-2-enoate i	1.59	View
2008	2-methylpropyl 2-methylprop-2-enoate i	0.65	View
2009	1,3-bis(acetyloxy)propan-2-yl acetate i	-0.24	View
2010	methyl 3-oxobutanoate i	-0.54	View
2011	(2R)-1-methoxypropan-2-yl acetate i	-0.49	View
2012	propan-2-yl tetradecanoate i	0.43	View
2013	2-butoxyethyl acetate i	0.64	View
2014	butyl prop-2-enoate i	1.19	View
2015	ethyl 3-oxobutanoate i	-0.7	View
2016	1,3-bis(heptanoyloxy)propan-2-yl heptanoate i	2.04	View
2017	ethyl (2S)-2-hydroxypropanoate i	-0.76	View
2018	ethyl 3-ethoxypropanoate i	-0.82	View
2019	1,5-dimethyl pentanedioate i	0.05	View
2020	2-(dimethylamino)ethyl 2-methylprop-2-enoate i	0.47	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. https://doi.org/10.1080/10629369608031711
Staples, C. A.; Adams, W. J.; Parkerton, T. F.; Gorsuch, J. W.; Biddinger, G. R.; Reinert, K. H. Aquatic toxicity of eighteen phthalate esters. Environ. Toxicol. Chem. 1997, 16, 875–891. https://doi.org/10.1002/etc.5620160507