摘要
采用Chemoffice 8.0中的MOPAC2-AM1算法对107个PCDE的13种量子化学参数和苯环上的取代基个数进行计算,并将计算得到的结构参数作为描述符引入定量结构-性质的相关(QSAR)研究,运用多元逐步回归法建立了PCDEs的多元回归方程,相关系数均大于0.98,其计算值与试验值较吻合;同时,对部分无实验数据的PCDEs进行预测.
Thirteen quantum chemical parameters of a hundred and seven PCDE as well as the number of sub- stituents on the benzene ring were calculated by using the MOPAC-AM1 algorithm in Chemoffice 8.0. As a descriptor, the calculated parameters were quoted into the study of quantitative structure activity relationship （QSAR） and the multiple regression equation of PCDE was established via the multiple regression method. The correlation coefficients are all larger than 0.98 and these calculated values are in a good agreement with that of the experimental ones. At the same time the prediction has been done on a part of the PCDE without experimental data.
出处
《河南理工大学学报（自然科学版）》
CAS
北大核心
2012年第6期749-752,共4页
Journal of Henan Polytechnic University（Natural Science）
基金
青海省自然科学基金资助项目(2010-z-717)
关键词
多氯联苯醚
饱和蒸汽压
水溶解度
正辛醇-水分配系数
QSPR
polychlorinated diphenyl ethers
saturated vapor pressure
aqueous solubilitges
n-Octanol/waterpartition coefficient
quantitative structure-property relationship
