Estimation of the aqueous solubility of organic compounds using molecular connectivity indices.
A correlation for estimation of the aqueous solubility of organic compounds that is based on a training set of 120 chemicals is proposed. The new model proposed is predictive and requires only molecular connectivity indices in the calculations. The calculated results of the new model are comparable to those from the existing general solubility equation (GSE) and the Klopman-Zhu models. The new model was also applied to a testing set of 80 compounds, and the predictions show that the new model is reliable with good predictive accuracy. Because the new model does not require any experimental physicochemical properties in the calculation, it is simple and easy to apply. This work shows again that molecular connectivity indices are useful structural descriptors in quantitative structure-property (QSPR) studies in pharmaceutical research.
Zhong
Chongli
C
Department of Chemical Engineering, PO Box 100, Beijing University of Chemical Technology, Beijing 100029, China. zhongcl@mail.buct.edu.cn
Hu
Qinghua
Q
D000465:Algorithms; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D008956:Models, Chemical; D009930:Organic Chemicals / Q000737:chemistry*; D012995:Solubility; D013329:Structure-Activity Relationship; D013816:Thermodynamics
D009930:Organic Chemicals