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Predicting the logKow of PCDFs with PM3 Quantum Chemical Descriptors
Rao Huoyu*,Ding Jianhua,Le Zhanggao,Zhu Xiaping,Luo Mingbiao
Author NameAffiliationE-mail
Rao Huoyu* Department of Applied ChemistryEast China Institute of TechnologyFuzhou 344000 rhy10@163.com 
Ding Jianhua Department of Applied ChemistryEast China Institute of TechnologyFuzhou 344000  
Le Zhanggao Department of Applied ChemistryEast China Institute of TechnologyFuzhou 344000  
Zhu Xiaping Department of Applied ChemistryEast China Institute of TechnologyFuzhou 344000  
Luo Mingbiao Department of Applied ChemistryEast China Institute of TechnologyFuzhou 344000  
Abstract:
Restricted by experimental determination means,the establishment of quantitative structure-properties relationship(QSPR) from the existing n-Octanol/water partition coefficient(lgKow) experimental values of PCDFs. The geometrical optimization on 135 polychlorinated dibenzofurans(PCDFs)and dibenzofuran have been performed with the PM3 method included in G98W package. Job control is #p PM3 opt freq scf (conver=9). The calculated molecular orbital energies and mulliken atomic charges of carbon atoms are used as structural descriptors for PCDFs. A quantitative equation between the logKow and the structural descriptors has been established with the multiple linear regression method. The best multiple regression coefficient is 0.9507,and the standard deviation is 0.737. The robustness of the model is verified to be excellent. The logKow of 85 PCDFs without experimental values is predicted with the model.
Key words:  PCDFs,n-Octanol / water partition coefficient,Quantum chemical descriptors,QSPR
FundProject:
用PM3量化参数预测多氯代二苯并呋喃的logKow
饶火瑜*,丁健桦,乐长高,朱霞萍,罗明标
摘要:
从现有的PCDFs分子的正辛醇/水分配系数(logKow)实验数据出发,建立定量结构-性质关系方程(QSPR).采用G98W程序包中的PM3方法对135个多氯代二苯并呋喃(PCDFs)分子和二苯并呋喃进行了优化计算,作业命令为#p PM3 opt freq scf(conver=9),以计算所得的分子轨道能量、碳原子电荷作为PCDFs分子结构描述符,运用多元线性回归技术建立了PCDFs的logKow与分子结构描述符的四元方程,最优相关系数为0.9507,标准偏差为0.1737,经检验该模型的稳健性好,并对
关键词:  多氯代二苯并呋喃  正辛醇/水分配系数  量化参数  QSPR
DOI:10.1088/1674-0068/17/4/426-432
分类号: