QSAR model for chemical penetration enhancers containing long hydrocarbon chain

► Genetic function approximation based QSAR for predicting enhancement ratio (ER) of chemical penetration enhancers (CPEs) containing long hydrocarbon chain. ► Five types of descriptors have been studied: (i) descriptors specific for surfactants computed using ChemSW; (ii) electronic; (iii) thermodynamic; (iv) structural and (v) spatial descriptors computed using Cerius2. ► Descriptors specific for surfactants are needed for predicting ER. ► The developed model was judged by correlation coefficient r2 of fit, Friedman's lack of fit (LOF), F test and the leave-one-out cross validation correlation coefficient XVR2 ► Validation of the model with external test set and cross-validation.