多氯联苯的气相色谱相对保留时间和理化性质预测模型

刘晓华; 高子燊; 王连生; 于红霞

环境化学

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刘晓华, 高子燊, 王连生, 于红霞. 多氯联苯的气相色谱相对保留时间和理化性质预测模型[J]. 环境化学, 2007, 26(2): 184-191.

引用本文:

刘晓华, 高子燊, 王连生, 于红霞. 多氯联苯的气相色谱相对保留时间和理化性质预测模型[J]. 环境化学, 2007, 26(2): 184-191.

LIU Xiao-hua, GAO Zi-shen, WANG Lian-sheng, YU Hong-xia. MODELING AND PREDICTING GAS CHROMATOGRAPHIC RELATIVE RETENTION TIME AND PHYSICAL-CHEMICAL PROPERTIES OF POLYCHLORINATED BIPHENYLS (PCBs)[J]. Environmental Chemistry, 2007, 26(2): 184-191.

Citation:

多氯联苯的气相色谱相对保留时间和理化性质预测模型

1.
污染控制与资源化研究国家重点实验室, 南京大学环境学院, 南京, 210093
基金项目:
973项目(2003CB415002)

国家自然科学基金重点项目和面上项目(No.20237010,20375015)

MODELING AND PREDICTING GAS CHROMATOGRAPHIC RELATIVE RETENTION TIME AND PHYSICAL-CHEMICAL PROPERTIES OF POLYCHLORINATED BIPHENYLS (PCBs)

1.
The State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Nanjing, 210093, China
Fund Project:

摘要: 采用定量结构性质相关(QSPR)方法,利用SEDs(Steric and Electronic Descriptors)建立了预测GC-RRT,Kow和Sw的QSPR模型,进行了交叉验证(包括Leave-one-out方法和Leave-more-out方法),并且对缺乏性质数据的PCBs进行了预测.
- 多氯联苯 /
- 气相色谱相对保留时间 /
- 辛醇水分配系数 /
- 水溶解度 /
- 定量结构性质相关
Abstract: Based on the quantitative structure property relationship(QSPR)approach, this article modeled the GC-RRT,Kow and Sw applying SEDs(steric and electronic descriptors), which consider the molecular size, shape, symmetry, charge and topological index, and validated these models using cross-validation (including Leave-one-out approach and Leave-more-out approach).Also, the other PCBs’ GC-RRT,Kow and Sw were predicted.
- polychlorinated biphenyls /
- gas chromatographic relative retention time /
- octanolwater partition coefficient /
- aqueous solubility /
- quantitative structure property relationship

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刘晓华, 高子燊, 王连生, 于红霞. 多氯联苯的气相色谱相对保留时间和理化性质预测模型[J]. 环境化学, 2007, 26(2): 184-191.

引用本文:

刘晓华, 高子燊, 王连生, 于红霞. 多氯联苯的气相色谱相对保留时间和理化性质预测模型[J]. 环境化学, 2007, 26(2): 184-191.

Citation:

多氯联苯的气相色谱相对保留时间和理化性质预测模型

1. 污染控制与资源化研究国家重点实验室, 南京大学环境学院, 南京, 210093

收稿日期: 2006-04-21

基金项目:

973项目(2003CB415002)

国家自然科学基金重点项目和面上项目(No.20237010,20375015)

关键词:

摘要: 采用定量结构性质相关(QSPR)方法,利用SEDs(Steric and Electronic Descriptors)建立了预测GC-RRT,Kow和Sw的QSPR模型,进行了交叉验证(包括Leave-one-out方法和Leave-more-out方法),并且对缺乏性质数据的PCBs进行了预测.

English Abstract

MODELING AND PREDICTING GAS CHROMATOGRAPHIC RELATIVE RETENTION TIME AND PHYSICAL-CHEMICAL PROPERTIES OF POLYCHLORINATED BIPHENYLS (PCBs)

1. The State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Nanjing, 210093, China

Received Date: 2006-04-21

Fund Project:

Keywords:

polychlorinated biphenyls /
gas chromatographic relative retention time /
octanolwater partition coefficient /
aqueous solubility /
quantitative structure property relationship

Abstract: Based on the quantitative structure property relationship(QSPR)approach, this article modeled the GC-RRT,Kow and Sw applying SEDs(steric and electronic descriptors), which consider the molecular size, shape, symmetry, charge and topological index, and validated these models using cross-validation (including Leave-one-out approach and Leave-more-out approach).Also, the other PCBs’ GC-RRT,Kow and Sw were predicted.

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多氯联苯的气相色谱相对保留时间和理化性质预测模型

MODELING AND PREDICTING GAS CHROMATOGRAPHIC RELATIVE RETENTION TIME AND PHYSICAL-CHEMICAL PROPERTIES OF POLYCHLORINATED BIPHENYLS (PCBs)

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多氯联苯的气相色谱相对保留时间和理化性质预测模型

English Abstract

MODELING AND PREDICTING GAS CHROMATOGRAPHIC RELATIVE RETENTION TIME AND PHYSICAL-CHEMICAL PROPERTIES OF POLYCHLORINATED BIPHENYLS (PCBs)

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