Ma Weiping, Luan Feng, Zhang Haixia, Zhang Xiaoyun, Liu Mancang, Hu Zhide, Fan Botao
Department of Chemistry, Lanzhou University, Lanzhou 730000, Gansu, PR China.
J Chromatogr A. 2006 Apr 28;1113(1-2):140-7. doi: 10.1016/j.chroma.2006.01.136. Epub 2006 Feb 21.
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).
采用定量结构-性质关系（QSPR）方法研究了79种非均相农药在生物分配胶束色谱（BMC）中的保留因子（log k）。分别采用启发式方法（HM）和支持向量机（SVM）方法建立线性和非线性模型。比较这两种方法的结果，SVM模型得到的结果要好得多。对于测试集，预测相关系数（R）为0.9755，均方根（RMS）误差为0.1403。HM和SVM提出的QSPR模型包含相同的描述符，这些描述符与著名的线性溶剂化能关系（LSER）的经典亚伯拉罕参数一致。
