[1]任保增,刘建华,杨炎锋,等.典型有机污染物疏水常数的基团贡献模型[J].郑州大学学报(工学版),1999,20(03):10-12.[doi:10.3969/j.issn.1671-6833.1999.03.004]
　Ren Baozeng,LIU Jianhua,Yang Yanfeng,et al.Group contribution model of hydrophobic constants of typical organic pollutants[J].Journal of Zhengzhou University (Engineering Science),1999,20(03):10-12.[doi:10.3969/j.issn.1671-6833.1999.03.004]

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典型有机污染物疏水常数的基团贡献模型()

分享到：

《郑州大学学报(工学版)》[ISSN:1671-6833/CN:41-1339/T]

卷:

20卷

期数:

1999年03期

页码:

10-12

栏目:

出版日期:

1999-01-01

文章信息/Info

Title:

Group contribution model of hydrophobic constants of typical organic pollutants

作者:

任保增; 刘建华; 杨炎锋; 等.

郑州工业大学化工学院,河南,郑州,450002, 平顶山尼龙66盐厂,河南,平顶山,467000

Author(s):

Ren Baozeng; LIU Jianhua; Yang Yanfeng; etc

关键词:

有机污染;  疏水常数;  基团贡献;  模型

Keywords:

organic pollution;  hydrophobic constant;  group contribution;  Model

DOI:

10.3969/j.issn.1671-6833.1999.03.004

文献标志码:

A

摘要:

疏水常数是有机污染物的亲脂性参数,是环境科学研究和环境保护评价的一个重要参数.在前人研究工作的基础上,建立了比较简单实用的预测/计算有机化合物疏水常数的基团贡献新模型.采用逐步回归优化算法,由国际公认比较准确的203种化合物的疏水常数实验数据,确定了49个基团贡献和参数值.根据所建疏水常数基团贡献新模型,计算出203种化合物的疏水常数,与实验值相比较,均在一般实验误差范围内,证明文中提出的新基团贡献模型预测/估算有机化合物的疏水常数是可行的.

Abstract:

The hydrophobic constant is a lipophilic parameter of organic pollutants and an important parameter of environmental science research and environmental protection evaluation. On the basis of the previous research work, a relatively simple and practical new model for predicting/calculating the hydrophobic constant of organic compounds was established. Using the stepwise regression optimization algorithm, the hydrophobic constant experimental data of 203 compounds were recognized as relatively accurate, and the contributions and parameter values of 49 groups were determined. According to the new hydrophobic constant contribution model, the hydrophobic constants of 203 compounds were calculated, which were compared with the experimental values, all within the general experimental error range, which proved that the proposed new group contribution model was feasible to predict/estimate the hydrophobic constants of organic compounds.

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