Prediction of liquid chromatography retention factors for α-branched phenylsulfonyl acetates using quantum chemical descriptors

作     者：LiuXH WuCD 

作者机构：StateKeyLaboratoryofPollutionControlandResourceReuseDepartmentofEnvironmentalScienceSchooloftheEnvironmentNanjingUniversityNanjing210093China StateKeyLaboratoryofPollutionControlandResourceReuse 

出 版 物：《Journal of Environmental Sciences》 (环境科学学报（英文版）)

年 卷 期：2002年第14卷第2期

页      面：151-155页

核心收录：

学科分类：083001[工学-环境科学] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 08[工学] 

基　　金：TheNationalNaturalScienceFoundationofChina (No .2 9837180 ) 

主　　题：phenylsulfonyl acetates quantum chemical descriptor quantitative structure retention relationships (QSRRs) retention factor 

摘      要：The logarithms of retention factors normalized to a hypothetical pure water eluent(log k w) were determined on a reversed phase high performance liquid chromatography(RP HPLC) column (Li Chrosorb RP 18 column) for 20 new α\|branched phenylsulfonyl acetates. The atomic charge method was applied to develop quantitative structure retention relationships(QSRRs). Among the available geometric and electronic descriptors, surface area (S), ovality (O), and the charge of carboxyl group(Q OC ) are significant. In the model, the contribution of surface area (S) is the greatest. The molecular mechanism of retention was demonstrated through the model. With the correlation coefficient ( r 2 adj , adjusted for degrees of freedom) of 0.964, the standard error of 0.164 and the F value of 170.39, the model has good predictive capacity.