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A novel molecular distance edge vector as applied to chemical modeling of quantitative structure-retention relationships:Various gas chromatographic retention behaviors of polychlorinated dibenzofurans on different polarity-varying stationary phases

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Chinese Science Bulletin 2005年第16期50卷 1683-1687页

作者： DENG Hong HUANG Ping HU Yinyu YE Nancy LI Zhiliang College of Chemistry and Chemical Engineering Key Laboratory of Biomedical Engineering of Chongqing Municipality and Center for Molecular Modeling and Drug Designing Chongqing University Chongqing 400044 China Key Laboratory of Biomechanical Engineering of Education Ministry Department of Chemical Biology and Molecular Toxicology Institute of Biomedical Engineering Chongqing University Chongqing 400044 China

Based on the identical group as a pseudo atom instead of a typical atom, a novel modified molecular dis-tance-edge (MDE) vector μ was developed in our laboratory to characterize chemical structure of polychlorinated diben-zofurans (PCDFs) congeners and/or isomers. Quantitative structure-retention relationships (QSRRs) between the new VMDE parameters and gas chromatographic (GC) retention behavior of PCDFs were then generated by multiple linear regression (MLR) method for non-polar, moderately polar, and polar stationary phases. Four excellent models with high correlation coefficients, R=0.984-0.995, were proposed for non-polar columns (DB-5, SE-54, OV-101). For the moder-ately polar columns (OV-1701), the correlation coefficient of the developed good model is only 0.958. For the polar col-umns (SP-2300), the QSRR model is poor with R=0.884. Then cross validation with leave-one out of procedure (CV) is performed in high correlation with the non-polar (Rcv=992-0.974) and weakly polar (Rcv=921) columns and in little cor-relation (Rcv=0.834) with the polar columns. These results show that the new μ vector is suitable for describing the re-tention behaviors of PCDFs on non-polar and moderately polar stationary phases and not for the various gas chroma-tographic retention behaviors of PCDFs on the different po-larity-varying stationary phases.

关键词：分子距离向量 MDE 氧芴分子模型化学结构异构体

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