QSPR Study of lgK_ow and Atomic Charges of Polychlorinated Dibenzofurans

Rao Huoyu,  Le Zhanggao
(Department of Applied Chemistry, East China Institute of Technology, Fuzhou Jiangxi  344000)

Abstract  The geometrical optimization on 135 kinds polychlorinated dibenzofurans(PCDFs) and dibenzofuran with AM1 method included in G98W package, job control is #p Am1 opt freq scf(conver=9), the calculated mulliken atomic charge of carbon atoms and oxygen atom are used as the structural descriptors of PCDFs molecules, the quantitative equation between the lgK_ow and the atomic charge of PCDFs with multiple linear regression method, the duplicate regression coefficient is 0.9309, the standard deviation is 0.19117, the solidity of the model is verified to be excellent, the lgK_ow of 85 PCDFs without experimental value have been predicted with the model.
Key words  Polychlorinated dibenzofurans,  n-Octanol/water partition coefficient,  Atomic charge,  QSPR

多氯代二苯并呋喃的lgK_ow与原子电荷的QSPR研究

饶火瑜  乐长高
(东华理工学院应用化学系  江西抚州 344000)

摘要  采用G98W程序包中的AM1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 Am1 opt freq scf(conver=9)，以计算所得的碳、氧原子电荷作为PCDFs分子结构描述符，运用多元线性回归技术建立了对PCDFs的lgK_ow与原子电荷的七元方程，相关系数为0.9307，标准偏差为0.19117，经检验该模型的稳徤性好，并对未有实验数据的85个PCDFs的lgK_ow进行预测。
关键词  多氯代二苯并呋喃  正辛醇/水分配系数  原子电荷  定量结构－性质关系

饶火瑜  30岁，硕士，讲师，从事量化研究。
江西省自然科学基金资助项目(0120019)
2003-03-11收稿，2003-08-08修回

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