李美萍;张生万;胡永钢;王增巧;

• 1:山西大学生命科学学院
• 2:山西大学化学化工学院

摘要(Abstract)：

多氯代二苯并呋喃(PCDFs)是一种典型的持久性有机污染物(POPs),光解是其在环境中转化的主要途径.以分子电性距离矢量(Molecular Electronegativity Distance Vector,MEDV)为参数,应用多元线性回归(Multiple Linear Regression,MLR)和偏最小二乘回归(PLSR)对48种PCDFs在云杉针叶和飞灰表面的光解半衰期(t1/2)进行模拟分析,均获得由2个变量所建的定量结构-性质相关(QSPR)模型.多元线性回归结果:建模相关系数(R)分别为0.860和0.836,标准偏差(SD)分别为0.052和0.053,交互检验复相关系数(Rcv)分别为0.839和0.807,外部检验相关系数(Qex)t分别为0.939和0.853;偏最小二乘回归结果:建模相关系数(R)分别为0.857和0.829,交互检验复相关系数(Rcv)分别为0.849和0.807.结果表明,MEDV能较好地表征该类分子的结构信息,所建QSPR模型具有良好的稳定性和预测能力.

关键词(KeyWords)： 多氯代二苯并呋喃(PCDFs);分子电性距离矢量(MEDV);定量结构-性质相关(QSPR);光解半衰期

Abstract:

Keywords:

基金项目(Foundation): 山西省攻关项目(No.20080311082)

作者(Author): 李美萍;张生万;胡永钢;王增巧;

Email:

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