10967/177 - QDB Compounds

QsarDB Repository

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)]

IDNameM7.pEC50Details
3481,2-diethyl benzene-1,2-dicarboxylate i0.41View
349butyl 2-methylprop-2-enoate i0.65View
350(2R)-2-ethylhexyl prop-2-enoate i1.02View
351ethenyl propanoate i0.34View
3521,3-diethyl propanedioate i-0.1View
356ethyl prop-2-enoate i1.36View
360methyl acetate i-1.14View
3621,2-dibutyl benzene-1,2-dicarboxylate i1.91View
3641,6-dibutyl hexanedioate i1.33View
373ethyl acetate i-0.91View
3762-hydroxyethyl prop-2-enoate i2.17View
434methyl 2-methylprop-2-enoate i0.16View
4361-benzyl 2-butyl benzene-1,2-dicarboxylate i2.51View
7541,2-bis[(2R)-2-ethylhexyl] benzene-1,2-dicarboxylate i1.55View
7551,2-dioctyl benzene-1,2-dicarboxylate i2.34View
2007methyl prop-2-enoate i1.59View
20082-methylpropyl 2-methylprop-2-enoate i0.65View
20091,3-bis(acetyloxy)propan-2-yl acetate i-0.24View
2010methyl 3-oxobutanoate i-0.54View
2011(2R)-1-methoxypropan-2-yl acetate i-0.49View
2012propan-2-yl tetradecanoate i0.43View
20132-butoxyethyl acetate i0.64View
2014butyl prop-2-enoate i1.19View
2015ethyl 3-oxobutanoate i-0.7View
20161,3-bis(heptanoyloxy)propan-2-yl heptanoate i2.04View
2017ethyl (2S)-2-hydroxypropanoate i-0.76View
2018ethyl 3-ethoxypropanoate i-0.82View
20191,5-dimethyl pentanedioate i0.05View
20202-(dimethylamino)ethyl 2-methylprop-2-enoate i0.47View

Bibliography

  1. 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

  2. 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. http://dx.doi.org/10.1002/etc.5620160507