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A simple, predictive, structure-based skin permeability model
Article first published online: 18 FEB 2010
2001 Royal Pharmaceutical Society of Great Britain
Journal of Pharmacy and Pharmacology
Volume 53, Issue 8, pages 1087–1098, August 2001
How to Cite
Buchwald, P. and Bodor, N. (2001), A simple, predictive, structure-based skin permeability model. Journal of Pharmacy and Pharmacology, 53: 1087–1098. doi: 10.1211/0022357011776478
- Issue published online: 18 FEB 2010
- Article first published online: 18 FEB 2010
- Recevied December 6, 2000, Accepted May 4, 2001
By an extension of our simple, molecular size-based model recently developed to describe octanol-water partition coefficients, we were able to obtain an entirely structure-based model that seems well suited to describe human skin permeability data. The corresponding equations not only eliminate the physicochemical interrelatedness of the parameters of the original Potts & Guy approach that was obtained from similar considerations, but also maintain its elegant simplicity and are consistent with a basic physicochemical model of the related phenomena. As the new model is structure based and fully computerized, it allows direct estimation of skin permeability for any molecule of known structure without the need to obtain octanol-water partition coefficients or other experimental data.