多氯代二苯并呋喃定量结构性质关系的研究

基于定量结构-性质相关(QSPR)研究多氯代二苯并呋喃化合物的性质具有重要意义。采用分子电性距离矢量(MEDV)表征135个多氯代二苯并呋喃化合物(PCDFs)的分子结构,运用多元线性回归(MLR)技术,同时采用逐步回归结合统计检测筛选模型变量,建立PCDFs的气相色谱保留指数(RI)、正辛醇/水分配系数(LogK_(ow))、基于2种色谱条件下的2组气相色谱保留时间与MEDV的QSPR模型,模型的线性相关系数均在0.8971～0.9963之间。继用留一法和外部样本检验模型稳定性能。结果:所建QSPR模型的稳定性和预测能力良好。

Study the relevance of quantitative nature of the structure of multi-chlorinated dibenzofuran

Study on quantitative structure-property relationship(QSPR)of multi-chlorinated dibenzofuran(PCDFs)would be helpful in researching for PCDFs property.The molecular electronegativity-distanee vector(MEDV)was used to describe the chemical structure of 135 multi-chlorinated dibenzofuran,with the help of multiple linear regression(MLR)technique and the stepwise multiple regression(SMR)method to filter variables,six QSPR models were established with high correlation coefficients,they are the relationship between MEDV and gas-chromatographic relative retention indexes(RI),octanol water ratio(LogK_(ow)),two kinds of gas-chroma-tographic relative retention time(RTT)based on two kinds of chromatographic stationary phases.And the linear correlation coefficients are about 0.897 1～0.996 3.In order to test the stability and predictability of the QSPR models,the cross validation with leave-oneout of procedure and the predictability for outer samples are carried out,the results of which show that the established QSPR models possess good stability and predictability.