Comparison of two methods for predicting aqueous solubility

被引：41

作者：

Peterson, DL ^{[1
]}

Yalkowsky, SH ^{[1
]}

机构：

[1] Univ Arizona, Coll Pharm, Dept Pharmaceut Sci, Tucson, AZ 85721 USA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2001年 / 41卷 / 06期

关键词：

D O I：

10.1021/ci010298s

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This study compares the solubility predictions of the two parameter general solubility equation (GSE) of Jain and Yalkowsky with the 171 parameter Klopman group contribution approach. Melting points and partition coefficients were obtained for each of the compounds from Klopman's test set. Using these two variables, the solubility of each compound was calculated by the GSE and compared to the values predicted by Klopman. Both methods give reasonable solubility predictions. The data of Klopman produced an average absolute error (AAE) of 0.71 and a root-mean-square error (RMSE) of 0.86, while the GSE had an AAE of 0.64 and a RMSE of 0.92.

引用

页码：1531 / 1534

页数：4

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