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  

作　　者：DENG Hong HUANG Ping HU Yinyu YE Nancy LI Zhiliang 

机构地区：[1]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 [2]Key Laboratory of Biomechanical Engineering of Education Ministry, Department of Chemical Biology and Molecular Toxicology, Institute of Biomedical Engineering, Chongqing University, Chongqing 400044, China

出　　处：《Chinese Science Bulletin》2005年第16期1683-1687,共5页

基　　金：This work was supported by the Chunhui Project Fund of the Ministry of Education(Grant No.SCPF99-4-4+37);Fok Ying-Tung Educational Foundation(Grant No.FYTF98-7-6);Chongqing Applied Science Fund(Grant No,CASF01-3-6);Chongqing University ZYXT Innovation Fund(Grant No.CUIF03-5-6+04-10-10).

摘　　要：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.Based on the identical group as a pseudo atom instead of a typical atom, a novel modified molecular distance-edge （MDE） vector μ was developed in our laboratory to characterize chemical structure of polychlorinated dibenzofurans （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 moderately polar columns （OV-1701）, the correlation coefficient of the developed good model is only 0.958. For the polar columns （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=9920.974） and weakly polar （Rcv=921） columns and in little correlation （Rcv=0.834） with the polar columns. These results show that the new μ vector is suitable for describing the retention behaviors of PCDFs on non-polar and moderately polar stationary phases and not for the various gas chromatographic retention behaviors of PCDFs on the different polarity-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 

分 类 号：O64[理学—物理化学]