| 多氯代二苯并呋喃正辛醇/水分配系数的构效关系 |
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| 引用本文： | 堵锡华. 多氯代二苯并呋喃正辛醇/水分配系数的构效关系[J]. 哈尔滨工业大学学报, 2009, 0(7): 229-233 |
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| 作者姓名： | 堵锡华 |
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| 作者单位： | 徐州工程学院化学化工学院,江苏,徐州,221006 |
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| 基金项目： | 江苏省“青蓝工程”科研基金资助项目(QL20072);徐州市科技计划研究项目(XM08C015);徐州工程学院培育项目(XKY2008312);徐州工程学院重点科研项目(XKY2007105) |
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| 摘 要： | 为了研究多氯代二苯并呋喃(PCDFs)的构效关系,根据分子拓扑理论,采用基团修饰指数作为多氯代二苯并呋喃(PCDFs)的分子结构描述符,以现有的PCDFs分子的正辛醇/水分配系数(logKow)和最低空轨道能(ELUMO)实验数据出发,通过多元回归方法建立了定量结构-性质相关关系模型,相关性较好,估算正辛醇/水分配系数的平均相对误差为2.51%.利用方程对另外一些二噁口英分子的正辛醇/水分配系数进行了预测,预测值和实验值较为吻合,平均相对误差为1.23%,预测能力优于文献.
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| 关 键 词： | 多氯代二苯并呋喃 基团修饰指数 正辛醇/水分配系数 最低空轨道能 定量结构-性质相关性 |
QSPR research on the log Kow of PCDFs |
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| DU Xi-hua. QSPR research on the log Kow of PCDFs[J]. Journal of Harbin Institute of Technology, 2009, 0(7): 229-233 |
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| Authors: | DU Xi-hua |
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| Affiliation: | DU Xi-hua(School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221006,China) |
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| Abstract: | To research the QSRR for polychlorinated dibenzofurans(PCDFs),based on the molecular topological theory,group modification index was adopted to describe the molecular structure of PCDFs.Restricted by existing experimental data of the n-octanol/water partition coefficient(logKOW and the lowest unoccupied molecular orbital energy ELUMO,the quantitative structure-properties relationship was established by multiple regression,and the estimated mean relative deviation of log KOW was 2.51%.The log KOW of other PCDFs molecules was predicted by the regression equation as well.It is showed that the predicted results of the model developed have good agreement with observed data,and the mean relative deviation is 1.23%. |
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| Keywords: | polychlorinated dibenzofurans group modification index logKOW ELUMO uantitative structure-properties relationship |
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