Comparison of Two Methods for Predicting Aqueous Solubility

Debra L. Peterson, Samuel H. Yalkowsky

Research output: Contribution to journalArticle

40 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)1531-1534
Number of pages4
JournalJournal of Chemical Information and Computer Sciences
Volume41
Issue number6
DOIs
StatePublished - Dec 1 2001

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ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Computer Science Applications
  • Computational Theory and Mathematics

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