摘要
本文提出了一种利用基团贡献法原理计算分子表面积(TSA)的新方法,应用该方法计算了多环芳烃(PAHs)的TSA,并以双区理论为基础,研究PAHs的分子表面积与致癌活性的关系,将TSA参数引入双区理论方程,通过本文提出的理论方程对PAHs的致癌活性进行了计算,所得结果与实验值吻合得很好,对双区理论进行了分子表面积的补充。
A simplified method for computation of the total molecular surface area (TSA)is proposed. The surface areas of some polycyclic aromatic hydrocarbons (PAHs) are calculated.Based on the Di-region theory, a quantitative equation between the carcinogenic activity and the TSA of PAHs is introduced. There is little difference between the carcinogenicity values estimated through this equation and the experimental results.
出处
《环境化学》
CAS
CSCD
北大核心
1992年第4期1-6,共6页
Environmental Chemistry
基金
国家自然科学基金
