科学通报（英文版）
科學通報（英文版）
과학통보（영문판）
CHINESE SCIENCE BULLETIN
2005年
16期
1683-1687
,共5页
molecular distance-edge vector (MDE)%polychlorinated dibenzofurans (PCDFs)%molecular modeling%quantitative structure-retention relationship (QSRR)%chemical structural parameterization
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=992-0.974) 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.
