Prediction of drug solubility by the general solubility equation (GSE)

Yingqing Ran, Samuel H. Yalkowsky

Research output: Contribution to journalArticle

142 Scopus citations

Abstract

The revised general solubility equation (GSE) proposed by Jain and Yalkowsky is used to estimate the aqueous solubility of a set of organic nonelectrolytes studied by Jorgensen and Duffy. The only inputs used in the GSE are the Celsius melting point (MP) and the octanol water partition coefficient (Kow). These are generally known, easily measured, or easily calculated. The GSE does not utilize any fitted parameters. The average absolute error for the 150 compounds is 0.43 compared to 0.56 with Jorgensen and Duffy's computational method, which utilitizes five fitted parameters. Thus, the revised GSE is simpler and provides a more accurate estimation of aqueous solubility of the same set of organic compounds. It is also more accurate than the original version of the GSE.

Original languageEnglish (US)
Pages (from-to)354-357
Number of pages4
JournalJournal of Chemical Information and Computer Sciences
Volume41
Issue number2
DOIs
StatePublished - Mar 1 2001

ASJC Scopus subject areas

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

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