title: Prediction of liquid chromatography retention factors for alpha-branched phenylsulfonyl acetates using quantum chemical descriptors.
abstract: The logarithms of retention factors normalized to a hypothetical pure water eluent (log kw) were determined on a reversed-phase high-performance liquid chromatography(RP-HPLC) column (Li Chrosorb RP-18 column) for 20 new alpha-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.
authors.affiliation: State Key Laboratory of Pollution Control and Resource Reuse, Department of Environmental Science, School of the Environment, Nanjing University, Nanjing 210093, China. lxh065@yahoo.com
authors.forename: Xin-hui
authors.initials: XH
authors.lastname: Liu
authors.forename: Chun-de
authors.initials: CD
authors.lastname: Wu
authors.forename: Shuo-kui
authors.initials: SK
authors.lastname: Han
authors.forename: Lian-sheng
authors.initials: LS
authors.lastname: Wang
mesh_terms: D000085:Acetates / Q000737:chemistry*; D002851:Chromatography, High Pressure Liquid; D005544:Forecasting; D011789:Quantum Theory; D012995:Solubility; D013329:Structure-Activity Relationship; D013450:Sulfones / Q000737:chemistry*
chemical_list: D000085:Acetates; D013450:Sulfones