Quantitative structure-property relationships for pesticides in biopartitioning micellar chromatography.
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).
Department of Chemistry, Lanzhou University, Lanzhou 730000, Gansu, PR China.
Weiping
W
Ma
Feng
F
Luan
Haixia
H
Zhang
Xiaoyun
X
Zhang
Mancang
M
Liu
Zhide
Z
Hu
Botao
B
Fan
D002845:Chromatography / Q000379:methods*; D006860:Hydrogen Bonding; D008823:Micelles; D010575:Pesticides / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
D008823:Micelles; D010575:Pesticides