Estimation of the aqueous solubility of organic molecules by the group contribution approach

G Klopman; H Zhu

doi:10.1021/ci000152d

Estimation of the aqueous solubility of organic molecules by the group contribution approach

J Chem Inf Comput Sci. 2001 Mar-Apr;41(2):439-45. doi: 10.1021/ci000152d.

Authors

G Klopman¹, H Zhu

Affiliation

¹ Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, USA. gxk6@po.cwru.edu

PMID: 11277734
DOI: 10.1021/ci000152d

Abstract

Several group contribution methods to estimate the aqueous solubility of organic molecules are proposed and evaluated for their ability to predict the water solubility of new molecules. The learning set consisted of 1168 organic compounds with experimental data taken from the literature after critical evaluation. The best method, based on a new fragment atom scheme, leads to a squared correlation coefficient of 0.95 and an average absolute calculation error of 0.50 log unit, which is superior to other group contribution methods currently available. One of the advantages of this model is that it has upper and lower limits so that the predicted solubilities cannot be unrealistily high or low.