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

Based on the identical group as a pseudo atom instead of a typical atom, a novel modified molecular distance-edge (MDE) vector mu 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,=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 mu 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.