A comparative QSAR study on the estrogenic activities of persistent organic pollutants by PLS and SVM

作     者：Fei Li Jialin Liu Lulu Cao 

作者机构：Key Laboratory of Coastal Environmental Processes and Ecological RemediationYantai Institute of Coastal Zone Research(YIC)Chinese Academy of Sciences(CAS)Shandong Provincial Key Laboratory of Coastal Environmental ProcessesYICCASYantaiShandong264003PR China 

出 版 物：《Emerging Contaminants》 (新兴污染物（英文）)

年 卷 期：2015年第1卷第1期

页      面：8-13页

学科分类：1007[医学-药学(可授医学、理学学位)] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 1004[医学-公共卫生与预防医学(可授医学、理学学位)] 1001[医学-基础医学(可授医学、理学学位)] 08[工学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：supported by the Strategic Priority Research Program of the Chinese Academy of Sciences(XDA11020405) the Key Research Program of the Chinese Academy of Sciences(Grant No.KZZD-EW-14) 

主　　题：Persistent organic pollutants(POPs) Estrogen receptor(ER) Quantitative structure activity relationship(QSAR) Partial least square(PLS) Support vector machine(SVM) 

摘      要：Quantitative structure-activity relationships(QSARs)were determined using partial least square(PLS)and support vector machine(SVM).The predicted values by the final QSAR models were in good agreement with the corresponding experimental *** estrogenic activities are related to atomic properties(atomic Sanderson electronegativities,van der Waals volumes and polarizabilities).Comparison of the results obtained from two models,the SVM method exhibited better overall ***,three PLS models were constructed for some specific families based on their chemical *** predictive models should be useful to rapidly identify potential estrogenic endocrine disrupting chemicals.