Quantitative Structure-Retention Relationship (QSRR) Studies of Polychlorinated Dibenzofurans (PCDFs) on Diverse Gas Chromatographic Stationary Phases on a Set of Novel Molecular Distance Edge Vector
多氯代二苯并呋喃在不同色谱柱上的气相色谱保留行为——定量结构-色谱保留关系(QSRR)的研究

By taking phenyl as a pseudo atom, there are three types of atom in the polychlorinated dibenzofuran (PCDF) molecule, being chlorine atom, oxygen atom and pseudo atom. The chemical structure of PCDF congeners is depicted by a novel molecular distance-edge vector(VMDE, mu in short), developed in our laboratory, which consists of the modified VMDE parameters based on the identical group as a pseudo atom instead of a traditional atom. Furthermore quantitative structure-retention relationships (QSRR) between the new mu vector and gas chromatographic (GC) retention behavior of PCDFs are generated by multiple linear regression method for various stationary phases. Four models, each of which is constructed by using all sample sets, with high correlation coefficient, r > 0.98, are developed for three columns (DB-5, SE-54, OV-101). In order to test the equation stability and prediction ability of each model, it is essential to perform a cross validation (CV) procedure. Satisfactory CV results have been obtained by using one external predicted sample every time with high correlation coefficients, r > 0.97. These results show that the new mu vector has high structural selectivity and good property relativity, and it is easy to calculate the mu vector. And the QSRR models have high relative coefficients, good stability and good predictability.