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Modelling the effect of mixture components on permeation through skin

Ghafourian, Taravat, Samaras, Eleftherios G., Brooks, James D., Riviere, Jim E. (2010) Modelling the effect of mixture components on permeation through skin. International Journal of Pharmaceutics, 398 (1-2). pp. 28-32. ISSN 03785173 (ISSN). (doi:10.1016/j.ijpharm.2010.07.014) (KAR id:29416)

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A vehicle influences the concentration of penetrant within the membrane, affecting its diffusivity in the skin and rate of transport. Despite the huge amount of effort made for the understanding and modelling of the skin absorption of chemicals, a reliable estimation of the skin penetration potential from formulations remains a challenging objective. In this investigation, quantitative structure-activity relationship (QSAR) was employed to relate the skin permeation of compounds to the chemical properties of the mixture ingredients and the molecular structures of the penetrants. The skin permeability dataset consisted of permeability coefficients of 12 different penetrants each blended in 24 different solvent mixtures measured from finite-dose diffusion cell studies using porcine skin. Stepwise regression analysis resulted in a QSAR employing two penetrant descriptors and one solvent property. The penetrant descriptors were octanol/water partition coefficient, log. P and the ninth order path molecular connectivity index, and the solvent property was the difference between boiling and melting points. The negative relationship between skin permeability coefficient and log. P was attributed to the fact that most of the drugs in this particular dataset are extremely lipophilic in comparison with the compounds in the common skin permeability datasets used in QSAR. The findings show that compounds formulated in vehicles with small boiling and melting point gaps will be expected to have higher permeation through skin. The QSAR was validated internally, using a leave-many-out procedure, giving a mean absolute error of 0.396. The chemical space of the dataset was compared with that of the known skin permeability datasets and gaps were identified for future skin permeability measurements. © 2010 Elsevier B.V.

Item Type: Article
DOI/Identification number: 10.1016/j.ijpharm.2010.07.014
Additional information: Unmapped bibliographic data: PY - 2010/// [EPrints field already has value set] AD - Medway School of Pharmacy, Universities of Kent and Greenwich, Central Avenue, Chatham, Kent ME4 4TB, United Kingdom [Field not mapped to EPrints] AD - Center for Chemical Toxicology Research and Pharmacokinetics, North Carolina State University, 4700 Hillsborough Street, Raleigh, United States [Field not mapped to EPrints] JA - Int. J. Pharm. [Field not mapped to EPrints]
Uncontrolled keywords: Formulation, Mixture, Penetration, Permeation, QSAR, Skin, chlorpyrifos, fenthion, nitrophenol, nonylphenol, parathion, parathion methyl, phenol, propazine, simazine, triazine, animal tissue, article, drug absorption, drug formulation, drug mixture, drug penetration, drug solubility, drug structure, nonhuman, priority journal, quantitative structure activity relation, skin, skin permeability, Administration, Cutaneous, Animals, Permeability, Pharmaceutical Preparations, Quantitative Structure-Activity Relationship, Skin Absorption, Swine
Subjects: Q Science > QD Chemistry
R Medicine > RL Dermatology
R Medicine > RM Therapeutics. Pharmacology
R Medicine > RS Pharmacy and materia medica
Divisions: Divisions > Division of Natural Sciences > Medway School of Pharmacy
Depositing User: Taravat Ghafourian
Date Deposited: 29 Dec 2013 17:18 UTC
Last Modified: 16 Nov 2021 10:07 UTC
Resource URI: (The current URI for this page, for reference purposes)
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