Prediction of Drug Solubility by the General Solubility Equation (GSE)

Yingqing Ran* and Samuel H. Yalkowsky
Department of Pharmaceutical Sciences, College of Pharmacy, The University of Arizona, 1703 E. Mabel Street, Tucson, Arizona 85721
J. Chem. Inf. Comput. Sci., 2001, 41 (2), pp 354–357
DOI: 10.1021/ci000338c
Publication Date (Web): January 12, 2001
Copyright © 2001 American Chemical Society
*

 Corresponding author phone:  (520)626-3847; fax:  (520)626-4063; e-mail:  ran@pharmacy.arizona.edu.

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.

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History

  • Published In Issue March 26, 2001
  • Received August 15, 2000

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