【摘 要】
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The logarithms of retention factors normalized to a hypothetical pure water eluent( log kw ) were determined on a reversed-phase highperformance liquid chromato
【机 构】
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State Key Laboratory of Pollution Control and Resource Reuse, Department of Environmental Science, S
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The logarithms of retention factors normalized to a hypothetical pure water eluent( log kw ) were determined on a reversed-phase highperformance 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(Qoc ) 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 ( r2adj, 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.
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