A novel molecular distance edge vector as applied to chemical modeling of quantitative structureretention relationships： Various gas chromatographic retention behaviors of polychlorinated dibenzofurans on different polarityvarying 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.

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 polarityvarying stationary phases

Based on the identical group as a pseudo atom instead of a typical atom, a novel modified molecular distanceedge (MDE) vector 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 (R_cv = 992-0.974) and weakly polar (R_cv=921) columns and in little correlation (R_cv=0.834) with the polar columns. These results show that the new vector is suitable for describing the retention behaviors of PCDFs on non-polar and moderately polar stationary phases and not for the various gas Chromatographie retention behaviors of PCDFs on the different polarity-varying stationary phases.