QSPR Study of lgKow 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 lgKow 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 lgKow 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 lgKow 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 lgKow 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 lgKow 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 (PDF全文下载c04014)