Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7563717 | Chemometrics and Intelligent Laboratory Systems | 2012 | 4 Pages |
Abstract
⺠Genetic function approximation based QSAR for predicting enhancement ratio (ER) of chemical penetration enhancers (CPEs) containing long hydrocarbon chain. ⺠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. ⺠Descriptors specific for surfactants are needed for predicting ER. ⺠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 ⺠Validation of the model with external test set and cross-validation.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Rahul S. Kalhapure, Chetan L. Salunke, Krishnacharya G. Akamanchi,