Free Access
J. Chim. Phys.
Volume 96, Number 5, May 1999
Page(s) 865 - 876
DOI: 10.1051/jcp:1999176

J. Chim. Phys. Vol. 96, N°5  p. 865-876

Computing partition coefficients for small organic molecules in the octanol/water system

M. Ulmschneider and E. Pénigault

Laboratoire de Photochimie Générale, UMR 7525 du CNRS, ENSCMu, 3 rue Alfred Werner, 68093 Mulhouse cedex, France

Using a new analytical method to compute partial atomic van der Waals surface areas, the possibility to correlate partition coefficients to partial atomic surfaces was re-examined, for the octanol/water system. A satisfactoring correlation was obtained for a large set of small organic molecules, provided that and surface elements are introduced in addition to the traditional differentiation into polar and non-polar partial atomic surfaces.

Une nouvelle méthode analytique de calcul des surfaces atomiques partielles de van der Waals est exploitée pour étudier les corrélations entre surface moléculaire et coefficient de partage dans le système octanol/eau. Une corrélation satisfaisante est établie pour un large éventail de petites molécules organiques, à condition d'introduire des éléments de surface et en complément de la distinction traditionnelle entre surfaces atomiques partielles polaires et non-polaires.

Key words: partial atomic van der Waals surface area -- atomic sigma surface -- atomic pi surface -- partition coefficient -- octanol -- water system -- conformational dependence

© EDP Sciences 1999

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