| 定位拓扑指数与多氯联苯溶解度、分配系数的定量关系 |
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| 引用本文： | 堵锡华.定位拓扑指数与多氯联苯溶解度、分配系数的定量关系[J].武汉大学学报(理学版),2007,53(2):151-154. |
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| 作者姓名： | 堵锡华 |
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| 作者单位： | 徐州教育学院,化学系,江苏,徐州,221006 |
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| 基金项目： | 江苏省教育厅青蓝工程项目;江苏省徐州市科技情报研究计划;徐州教育学院校科研和教改项目 |
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| 摘 要： | 通过定义并计算多氯联苯（PCBs）及其原子的特征值，采用分子图形学技术获得了定位拓扑指数和基团对应指数．基于多元回归方法构建了对PCBs溶解度和正辛醇／水分配系数进行估算的定量结构-活性相关关系，得到了二元回归方程，估算的平均误差分别为0．12和0．34．利用方程对另外7个PCBs分子的溶解度和正辛醇／水分配系数进行预测，预测值和实验值的一致性令人满意．
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| 关 键 词： | 定位拓扑指数 基团对应指数 多氯联苯 定量结构-活性相关性 |
| 文章编号： | 1671-8836(2007)02-0151-04 |
| 修稿时间： | 2006年12月24 |
Quantitative Relationship between Orientation Topological Index and lgSw,lgKow of PCBs in QSAR |
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| DU Xihua.Quantitative Relationship between Orientation Topological Index and lgSw,lgKow of PCBs in QSAR[J].JOurnal of Wuhan University:Natural Science Edition,2007,53(2):151-154. |
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| Authors: | DU Xihua |
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| Abstract: | Atomic characteristic value of polychlorinated biphenyls(PCBs)were defined and calculated,based on which,a new orientating topological index and a new group corresponding index were acquired with the technique of molecule graphics.The multiple regression equations of quantitative structure-activity relationship(QSAR) for estimating lgSw and lgKow of PCBs were proposed,with the mean deviation parting was 0.12 and 0.34,respectively.The lgSw and lgKow of other 7 PCBs molecules were predicted with the regression equation,and the results show that the predicted values of 7 PCBs are in good agreement with the experimental data. |
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| Keywords: | orientation topological index group corresponding index polychlorinated biphenyls quantitative structure-activity relationship(QSAR) |
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