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Calculation of partition coefficients by the charge density method

✍ Scribed by Gilles Klopman; Linda D. Iroff

Publisher: John Wiley and Sons
Year: 1981
Tongue: English
Weight: 357 KB
Volume: 2
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540020204

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✦ Synopsis

Abstract

A new method is presented for the calculation of partition coefficients of solutes in water lipid systems. Log P values are calculated based on the charge densities of the atoms as determined by quantum mechanical methods. In this article, the results have been obtained from charge densities calculated by two methods: MINDO/3 and Hückel‐type calculation based primarily on topology. Results are favorably compared with those obtained by fragment analysis.

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