分子电性距离矢量预测多氯萘的正辛醇/空气分配系数

李正华; 徐盼; 夏之宁

环境化学

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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.

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.

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.

Citation:

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.

分子电性距离矢量预测多氯萘的正辛醇/空气分配系数

1.
重庆大学化学化工学院, 重庆, 400044
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.

PREDICTING THE OCTANOL-AIR PARTITING COEFFICIENT OF PCNs USING MOLECULAR ELECTRONGATIVITY- DISTANCE VECTOR

1.
College of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400044, China
Fund Project:

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-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)从原模型参数中选取 2 个参数建立了新模型, 其模型相关系数R=0.996,继以留一法进行交互检验, 相关系数RCV=0.995,说明此定量构效相关模型具有很好的稳定性和预测能力.运用模型对未有试验值的 52 种PCNs的lgKOA进行了预测.
- 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
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 form all the elements in the MEDV vectors of the former model through stepwise multiple regression (SMR). The performance of the two-parameter model was tested through cross -validation by the leave-one-out procedure (LOO) and satisfactory results were obtained (RCV=0.995). Then octanol-air partition coefficients (lgKOA) of 52 PCNs with unknown experimental values were predicited by the models.

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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.

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.

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.

Citation:

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.

分子电性距离矢量预测多氯萘的正辛醇/空气分配系数

1. 重庆大学化学化工学院, 重庆, 400044

收稿日期: 2010-09-05

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.

关键词:

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-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)从原模型参数中选取 2 个参数建立了新模型, 其模型相关系数R=0.996,继以留一法进行交互检验, 相关系数RCV=0.995,说明此定量构效相关模型具有很好的稳定性和预测能力.运用模型对未有试验值的 52 种PCNs的lgKOA进行了预测.

English Abstract

PREDICTING THE OCTANOL-AIR PARTITING COEFFICIENT OF PCNs USING MOLECULAR ELECTRONGATIVITY- DISTANCE VECTOR

1. College of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400044, China

Received Date: 2010-09-05

Fund Project:

Keywords:

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 form all the elements in the MEDV vectors of the former model through stepwise multiple regression (SMR). The performance of the two-parameter model was tested through cross -validation by the leave-one-out procedure (LOO) and satisfactory results were obtained (RCV=0.995). Then octanol-air partition coefficients (lgKOA) of 52 PCNs with unknown experimental values were predicited by the models.

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分子电性距离矢量预测多氯萘的正辛醇/空气分配系数

PREDICTING THE OCTANOL-AIR PARTITING COEFFICIENT OF PCNs USING MOLECULAR ELECTRONGATIVITY- DISTANCE VECTOR

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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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PREDICTING THE OCTANOL-AIR PARTITING COEFFICIENT OF PCNs USING MOLECULAR ELECTRONGATIVITY- DISTANCE VECTOR

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