| 卤代苯和苯酚的衍生物的结构表征和毒性预测 |
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| 引用本文： | 林红卫,杨胜喜,李志良.卤代苯和苯酚的衍生物的结构表征和毒性预测[J].湘潭大学自然科学学报,2005,27(3):71-76. |
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| 作者姓名： | 林红卫 杨胜喜 李志良 |
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| 作者单位： | 1. 怀化学院化学系,湖南,怀化,418008
2. 重庆大学化学化工学院,重庆,400044 |
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| 基金项目： | 湖南省教育厅资助课题(04C454)，湖南省财政厅资助项目 |
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| 摘 要： | 应用按非氢原子分类的分子电性距离矢量(MEDV)表征了25个卤代苯和苯酚的衍生物的结构,以MDEV为参数通过多元线性回归建立了结构与活性的定量相关模型(R=0.949).另外,采用逐步回归的方法从原模型中选择3个参数建立了新的定量数学模型(R=0.938),继以留一法进行交互检验,Ra2为0.800,说明模型具有良好的稳定性和预测能力,能用来评估和预测卤代苯和苯酚的衍生物的环境行为.
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| 关 键 词： | 卤代苯和苯酚的衍生物 结构表征 定量构效关系 分子电性距离矢量 |
| 文章编号： | 1000-5900（2005）03-0070-06 |
| 收稿时间： | 2003-06-23 |
| 修稿时间： | 2003年6月23日 |
Structural Characterization of Halogenno Benzene and Phenol Derivatives and Quantitative StructureActivity Relationships |
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| LIN Hong-wei,YANG Sheng-xi,LI Zhi-liang.Structural Characterization of Halogenno Benzene and Phenol Derivatives and Quantitative StructureActivity Relationships[J].Natural Science Journal of Xiangtan University,2005,27(3):71-76. |
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| Authors: | LIN Hong-wei YANG Sheng-xi LI Zhi-liang |
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| Institution: | 1 .Department of Chemistry of Huaihua University, Huaihua 418008 China; 2.College of Chemistry and Chemical Engi.eering ,ChongQing Universitry,ChongQing 400044 China |
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| Abstract: | The molecular electrongativity - distance vector(MEDV) was used to describe the chemical structure of 25 halogenno benzene and phenol derivatives , a reasonable quantitative relationship model between the molecular elec-trongativity - distance vector(MEDV) and the activity of halogenno benzene and phenol derivatives was achieved by a multiple linear regression(MLR). The results of significance test were quite satisfying (R=0.949) . A more predivtive model was constructed with a quite high correlation coefficient(R = 0.938) by selecting three parameters form the all elements in the MEDV vector through a slepwise multiple regression (SMR) .The performance of the three - parameter model was tested through cross- validation by the leave- one out procedure (LOO) and satisfactory results were obtained ( Ra2 = 0.800). |
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| Keywords: | molecular electrongativity - distance vector quantitative structure - activity relationship chemical structure expression halogenno benzene and phenol derivatives |
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