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．
In this paper,a relatively simple and applicable group contribution model is proposed,which is used to calculate or predict the hydrophobic constants.with a progressive regression method,the experimental hydrophobic constants of 203 compounds,which are internationally accepted,are utilized to determine 49 group contribution values.Based on this new group contribution model for the hydrophobic constant,the hydrophobic constant of 203 compounds is then calculated. Compared with the experimental data, the total average relative deviation (ARD) for this model is 4.43%.The ARD are within the experimental deviation scopes.It is shown from their calculation or prediction results that,this new model is feasible for the hydrophobic constant calculation.
出处
《郑州工业大学学报》
1999年第3期10-12,共3页
Journal of Zhengzhou University of Technology
基金
河南省1999 年度杰出青年基金
关键词
有机污染
疏水常数
基团贡献
模型
organic pdlution
hydrophobic constant
group contribution
model
