| 分子电性距离矢量预测多氯萘的正辛醇/空气分配系数 |
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| 引用本文： | 李正华,徐盼,夏之宁.分子电性距离矢量预测多氯萘的正辛醇/空气分配系数[J].环境化学,2011,30(1):374-377. |
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| 作者姓名： | 李正华 徐盼 夏之宁 |
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| 作者单位： | 重庆大学化学化工学院,重庆,400044 |
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| 基金项目： | 国家自然科学基金(No.20775096); 科技部国际合作项目(No.2010DFA32680)资助 |
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| 摘 要： | 应用分子电性距离矢量(MEDV)对多氯萘(PCNs)的76种同系物进行结构表征,通过多元线性回归方法建立了PCNs的正辛醇/空气分配系数(lgKoA)与MEDV之间的定量结构一性质关系(QSPR),该模型具有显著的相关性(n=24,R=0.997,SD=0.088,F=417.546).采用逐步回归的方法(SMR)从原...
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| 关 键 词： | 多氯萘 分子电性距离矢量 正辛醇/空气分配系数 定量结构-性质关系 |
PREDICTING THE OCTANOL-AIR PARTITING COEFFICIENT OF PCNs USING MOLECULAR ELECTRONGATIVITY-DISTANCE VECTOR |
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| Li Zhenghua,XU Pan,XIA Zhining.PREDICTING THE OCTANOL-AIR PARTITING COEFFICIENT OF PCNs USING MOLECULAR ELECTRONGATIVITY-DISTANCE VECTOR[J].Environmental Chemistry,2011,30(1):374-377. |
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| Authors: | Li Zhenghua XU Pan XIA Zhining |
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| Institution: | LI Zhenghua XU Pan XIA Zhining(College of Chemistry and Chemical Engineering,Chongqing University,Chongqing,400044,China) |
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| Abstract: | Molecular electrongativity-distance vector(MEDV) was used to describe the chemical structures of 76 polychlorinated naphthalenes(PCNs).A reasonable quantitative relationship model between the lgKOA of PCNs and the molecular electrongativity-distance vector(MEDV) was achieved by multiple linear regression(MLR).The results of significance test were quite satisfactory(n=24,R=0.997,SD=0.088,F=417.546).A more predictive model with high correlation coefficient(R=0.996) was constructed by selecting two parameters ... |
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| Keywords: | polychlorinated naphthalenes(PCNs) molecular electrongativity-distance vector(MEDV) octanol-air partitioning coefficient(lgKOA) quantitative structure-property relationship(QSPR) |
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