In silico prediction of cutaneous penetration rate of some chemicals from their molecular structural descriptors

Abstract

The cutaneous penetration rate of some hormones and organic solvents to the stratum corneum was modeled and estimated by using interpretable molecular descriptors. To develop quantitative structure–activity relationship (QSAR) models, the methods of multiple linear regression and artificial neural network were used. The results of this study indicated the ability of the developed QSAR models in the prediction of the dermal penetration rate of various chemicals from their calculated molecular descriptors.