Quantitative structure-retention relationship for polychlorinated dibenzofurans based on molecular interaction field analysis  

作　　者：ZHAO JinSong YU ShuXia 

机构地区：[1]Key Laboratory of Subtropical Agriculture and Environment, Ministry of Agriculture, College of Resources and Environment,Huazhong Agricultural University, Wuhan 430070, China

出　　处：《Chinese Science Bulletin》2009年第24期4644-4650,共7页

基　　金：Supported by the National Natural Science Foundation of China (Grant No. 40601085);National Key Technology R&D Program (Grant No.2008BADA7B01)

摘　　要：A new quantitative structure-retention relationship (QSRR) model is developed for polychlorinated dibenzofurans (PCDFs) based on molecular interaction field (MIF) analysis. The MIF of all 135 PCDFs is calculated using DRY, C1= and C3 probe, characterizing the hydrophobic and steric interaction between PCDFs and different groups of stationary phase. Then QSRR model is constructed by multiblock partial least squares (MBPLS), and the significance of each block is evaluated by the block importance in the prediction (BIP) method. The model used for prediction is statistically significant, with calibration and cross-validation correlation coefficients 0.9990 and 0.9980 respectively, and relative error less than 1.0%. The results of MBPLS and BIP show that the steric properties have dominant influence on the retention behavior of PCDFs, and then the hydrophobic effects.A new quantitative structure-retention relationship （QSRR） model is developed for polychlorinated dibenzofurans （PCDFs） based on molecular interaction field （MIF） analysis. The MIF of all 135 PCDFs is calculated using DRY, C1= and C3 probe, characterizing the hydrophobic and steric interaction between PCDFs and different groups of stationary phase. Then QSRR model is constructed by multiblock partial least squares （MBPLS）, and the significance of each block is evaluated by the block importance in the prediction （BIP） method. The model used for prediction is statistically significant, with calibration and cross-validation correlation coefficients 0.9990 and 0.9980 respectively, and relative error less than 1.0%. The results of MBPLS and BIP show that the steric properties have dominant influence on the retention behavior of PCDFs, and then the hydrophobic effects.

关 键 词：多氯二苯并呋喃 分子间相互作用 定量结构 域分析 PCDFS 基础 QSRR 模型构建 

分 类 号：O641.3[理学—物理化学] TQ453.21[理学—化学]