[1]廖立敏,黄 茜,雷光东.部分有机污染物灰/水分配系数的定量结构性质关系研究[J].南京理工大学学报(自然科学版),2017,41(01):116.[doi:10.14177/j.cnki.32-1397n.2017.41.01.016]
 Liao Limin,Huang Xi,Lei Guangdong.QSPR research on soot/water partition coefficients forsome organic pollutants[J].Journal of Nanjing University of Science and Technology,2017,41(01):116.[doi:10.14177/j.cnki.32-1397n.2017.41.01.016]
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部分有机污染物灰/水分配系数的定量结构性质关系研究()
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《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

卷:
41卷
期数:
2017年01期
页码:
116
栏目:
出版日期:
2017-02-28

文章信息/Info

Title:
QSPR research on soot/water partition coefficients forsome organic pollutants
文章编号:
1005-9830(2017)01-0116-07
作者:
廖立敏黄 茜雷光东
内江师范学院 化学化工学院,四川 内江 641100
Author(s):
Liao LiminHuang XiLei Guangdong
College of Chemistry and Chemical Engineering,Neijiang Normal University,Neijiang 641100,China
关键词:
灰/水分配系数 结构描述符 持久性有机污染物 定量结构性质关系 定量构效关系
Keywords:
soot/water partition coefficients structure descriptor persistent organic pollutants structure and properties quantitative structure-property relationship quantitative structure-activity relationship
分类号:
O621.21
DOI:
10.14177/j.cnki.32-1397n.2017.41.01.016
摘要:
为研究有机污染物结构与灰/水分配系数的关系,选用了部分有机污染物为研究样本,以分子顶点关系指数为结构描述符,对研究样本进行了结构表征。通过多元线性回归和偏最小二乘回归的方法建立了该类化合物结构与灰/水分配系数之间的关系模型,两模型的复相关系数分别为0.946和0.945。采用“留一法”交互检验对模型的稳健性和预测能力进行了评价,交互检验的复相关系数分别为0.926和0.908。结果表明,分子结构描述符能较好地表达有机污染物结构特征,所建模型具有良好的稳健性和预测能力,该文对于有机污染物的定量结构性质关系研究具有一定的参考价值。
Abstract:
To explore the relationship between the structure of organic pollutants and soot/water partition coefficient,some organic pollutants are selected as the study samples,and the molecular vertex relationship index is used as a structural descriptor to characterize their molecular structures.Two quantitative structure-soot/water partition coefficient relationship models are built by multiple linear regressions(MLR)and partial least squares regression(PLSR).The correlation coefficients of the models are 0.946 and 0.945.The models are evaluated by performing the cross-validation with the leave-one-out(LOO)procedure and the correlation coefficients are 0.926 and 0.908,respectively.The results show that the descriptor can successfully describe structures of organic compounds and the models show good stability and prediction ability.This study has a certain reference value for the quantitative structure-property relationship(QSPR)of organic pollutants.

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备注/Memo

备注/Memo:
收稿日期:2016-03-17 修回日期:2016-07-30
基金项目:四川省教育厅青年基金项目(13ZB0003)
作者简介:廖立敏(1981-),男,硕士,副教授,主要研究方向:分子结构与性能,E-mail:liaolimin523@126.com; 通讯作者:雷光东(1959-),男,教授,主要研究方向:有机物分子设计及合成,E-mail:leigdnjtc@126.com。
引文格式:廖立敏,黄茜,雷光东.部分有机污染物灰/水分配系数的定量结构性质关系研究[J].南京理工大学学报,2017,41(1):116-122.
投稿网址:http://zrxuebao.njust.edu.cn
更新日期/Last Update: 2017-02-28