Skin Permeation Rate as a Function of Chemical Structure
- 29 April 2006
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Medicinal Chemistry
- Vol. 49 (11), 3305-3314
- https://doi.org/10.1021/jm051031d
Abstract
Multilinear and nonlinear QSAR models were built for the skin permeation rate (Log Kp) of a set of 143 diverse compounds. Satisfactory models were obtained by three approaches applied: (i) CODESSA PRO, (ii) Neural Network modeling using large pools of theoretical molecular descriptors, and (iii) ISIDA modeling based on fragment descriptors. The predictive abilities of the models were assessed by internal and external validations. The descriptors involved in the equations are discussed from the physicochemical point of view to illuminate the factors that influence skin permeation.Keywords
This publication has 19 references indexed in Scilit:
- Reparameterized Austin Model 1 for quantitative structure–property relationships in liquid mediaJournal of Molecular Modeling, 2006
- “In Silico” Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands: QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental TestsJournal of Chemical Information and Computer Sciences, 2004
- Anti-HIV Activity of HEPT, TIBO, and Cyclic Urea Derivatives: Structure−Property Studies, Focused Combinatorial Library Generation, and Hits Selection Using Substructural Molecular Fragments MethodJournal of Chemical Information and Computer Sciences, 2003
- Comparison of skin permeation enhancement by 3-l-menthoxypropane-1,2-diol and l-menthol: the permeation of indomethacin and antipyrine through Yucatan micropig skin and changes in infrared spectra and X-ray diffraction patterns of stratum corneumInternational Journal of Pharmaceutics, 2003
- Effects of Low‐Frequency Ultrasound on the Transdermal Permeation of Mannitol: Comparative Studies with In Vivo and In Vitro SkinJournal of Pharmaceutical Sciences, 2002
- In vitro skin permeation techniquesJournal of Controlled Release, 1992
- Percutaneous Absorption of Nitroaromatic Compounds: In Vivo and In Vitro Studies in the Human and MonkeyJournal of Investigative Dermatology, 1985
- Percutaneous absorption of hexachlorophene in rats, guinea pigs and pigsToxicology, 1978
- Percutaneous Absorption. On the Relevance of in Vitro DataJournal of Investigative Dermatology, 1975
- Skin Permeability In Vivo: Comparison in Rat, Rabbit, Pig and ManJournal of Investigative Dermatology, 1972