Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1211559 | Journal of Chromatography A | 2006 | 8 Pages |
Abstract
The retention factor (log k) in the biopartitioning micellar chromatography (BMC) of 79 heterogeneous pesticides was studied by quantitative structure–property relationships (QSPR) method. Heuristic method (HM) and support vector machine (SVM) method were used to build linear and nonlinear models, respectively. Compared the results of these two methods, those obtained by the SVM model are much better. For the test set, a predictive correlation coefficient (R) of 0.9755 and root-mean-square (RMS) error of 0.1403 were obtained. The proposed QSPR models, both by HM and SVM, contain the same descriptors that agree with the classical Abraham parameters of well-known linear solvation energy relationships (LSER).
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Weiping Ma, Feng Luan, Haixia Zhang, Xiaoyun Zhang, Mancang Liu, Zhide Hu, Botao Fan,