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

Abstract：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,μ 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 μ 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 μ vector has high structural selectivity and good property relativity, and it is easy to calculate the μ vector. And the QSRR models have high relative coefficients, good stability and good predictability.
Keywords：quantitative structure-retention relationship (QSRR); molecular distance-edge vector; polychlorinated dibenzofuran; retention behavior; molecular modeling