环境毒物分子结构参数化表达与色谱保留定量性相关研究

On Quantitative Structure Retention Relationship (QSRR) Studies

在烷烃分子距边矢量的基础上 ,提出一种以各种非氢原子为基准的分子距离边数矢量(VMDE ;μ矢量 ) ,表征了环境有毒物二的分子结构并借助多元线性回归方法分别建立了二在非极性与极性色谱柱上的色谱保留指数或相对保留时间与其结构表征参数 μ矢量间的定量结构保留关系(QSRR)模型 .在非极性与极性色谱柱 (DB - 5 ,SP - 2 10 0 ,SE - 5 4 ,OV - 170 1)上色谱相对保留时间的QSRR模型的线性相关系数均在 0 .93以上 ,高达 0 9985。为检验模型的稳定性和预测能力 ,还进行了留一法交互校验 (crossvalidationwithleave -one -outofprocedure) ,结果优良。

Chemical structures of polychlorinated dibenzodioxins (PCDDs) congeners are described by a novel modified molecular distance_edge vector (VMDE) called molecular electronegativity distance_edge vector (VMED, μ in short), developed in the athors's laboratory, which consists of the modified MED parameters based on the identical group as a peusdo atom instead of a traditional atom. Then quantitative structure_retention relationships (QSRRs) between the new VMDE parameters and gas chromatographic (GC) retention behavior of PCDDs are generated by multiple linear regression method (MLR) for non_polar, moderately polar, and polar stationary phases. All (QSRRs) models with high correlation (R>0.99) are developed for non_polar columns and moderately polar columns and polar columns (DB_5, SP_2100, SE_54, OV_1701). Then cross validation with leave_one out of procedure (CV) is performed with high correlation. The obtained satisfactory results show that the new μ vector is adapt to characterize chemical structure and to model the gas chromatographic retention behavior of PCDDs on various polar stationary phases.