title: Development of quantitative structure gas chromatographic relative retention time models on seven stationary phases for 209 polybrominated diphenyl ether congeners.
abstract: Quantitative structure retention relationships (QSRRs) were developed to predict the gas chromatographic (GC) relative retention times (RRTs) for 209 polybrominated diphenyl ether (PBDE) congeners using the heuristic method included in the computer software Comprehensive Descriptors for Structural and Statistical Analysis (CODESSA). A total of 445 constitutional, topological, geometrical, electrostatic, and semi-empirical quantum chemical descriptors were derived for all PBDEs. Using experimental RRT data for 126 PBDE congeners from the literature, predictive regression models were built for seven individual GC capillary columns differing in stationary phases. Each model includes four descriptors which included Wiener index, Randic index, polarity parameter, etc., selected by CODESSA. High predictability was obtained. High multiple correlation coefficients R(2) indicated that >98.5% (except for stationary phase CP-Sil 19) of the total variation in the predicted RRTs is explained by the fitted models. The models were subsequently used to predict the RRTs of the remaining 83 PBDE congeners on seven different stationary phases. The statistical results show that, compared with others, DB-XLB column not only produces the least number of peak overlaps but also results in shorter retention times.
authors.affiliation: State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, P.O. Box 2871, Beijing 100085, China.
authors.forename: Yawei
authors.initials: Y
authors.lastname: Wang
authors.forename: An
authors.initials: A
authors.lastname: Li
authors.forename: Hanxia
authors.initials: H
authors.lastname: Liu
authors.forename: Qinghua
authors.initials: Q
authors.lastname: Zhang
authors.forename: Weiping
authors.initials: W
authors.lastname: Ma
authors.forename: Wenlu
authors.initials: W
authors.lastname: Song
authors.forename: Guibin
authors.initials: G
authors.lastname: Jiang
mesh_terms: D002849:Chromatography, Gas / Q000379:methods* / Q000592:standards; D008956:Models, Chemical; D010647:Phenyl Ethers / Q000302:isolation & purification*; D011075:Polybrominated Biphenyls / Q000302:isolation & purification*; D012984:Software
chemical_list: D010647:Phenyl Ethers; D011075:Polybrominated Biphenyls