多氯代二苯并呋喃分子空间坐标与光解半衰期的QSPR研究  

QSPR study for the molecular spatial coordinates index and photolysis half-lives of polychlorinated dibenzofurans

作　　者：赵继颖 张文华 王琼瑶 拦继元[1] 杨林[1] ZHAO Ji-ying;ZHANG Wen-hua;WANG Qiong-yao;LAN Ji-yuan;YANG lin(School of Chemistry and Chemical Engineering,Qinghai Normal University,Xining 810000,China)

机构地区：[1]青海师范大学化学系,青海西宁810008

出　　处：《化学研究与应用》2018年第10期1649-1654,共6页Chemical Research and Application

基　　金：青海省科技厅项目(No.2016-HZ-805)

摘　　要：运用Chem Office软件绘制48种多氯代二苯并呋喃的三维图,得到对应的分子空间坐标P(x,y,z)。采用自定义的原子空间距离指数、分子电性距离矢量和氯原子数对多氯代二苯并呋喃分子结构进行表征,用多元线性回归和BP人工神经网络建立分子空间结构与光解半衰期的构效关系模型。结果表明BP优于MLR,相关系数R_1=0. 9991,R_2=0. 9985,模型具有良好的稳定性和预测能力,为环境中持久性有机污染物光降解的QSPR研究提供了新思路。Three-dimensional structure of 48 kinds of polychlorinated dibenzofurans are drawn by Chem Office,and the corresponding spatial coordinate P(x,y,z)of each molecular is obtained.The Atomic Distance Index,Molecular Elector-negativity Distance Vector and the number of chlorine atom are selected as molecular descriptors.The Quantitative Structure Property Relationship models between the descriptors and photolysis half-life are established by using multiple linear regression and BP artificial neural network method.As results,BP-ANN obtained 0.9991 of correlation coefficient is better than multiple linear regression.The Quantitative Structure Property Relationship models have good stability and prediction ability,It may provide a new idea for the QSPR study of Photodegradation of persistent Organic pollutants in the Environment.

关 键 词：多氯代二苯并呋喃 光解半衰期 QSPR 

分 类 号：O621.2[理学—有机化学]