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硝基芳烃是一类来源复杂、种类繁多、应用广泛的有毒有机化学品, 具有很强的毒性. 大部分硝基芳烃具有潜在的致癌性, 因此对其致突变性的评价与预测一直受到广泛的关注. 文中分别应用基于分子轨道参数的传统结构-活性关系方法(QSAR)和比较分子场分析方法(CoMFA)研究了219种硝基芳烃的致突变性与分子结构之间的关系, 从机理解释和预测能力等方面对两种方法进行了比较, 在此基础上建立了具有显著预测能力的定量模型.
Nitroaromatics are a class of complex, diverse and widely used toxic organic chemicals with high toxicity.Most nitroaromatics are potentially carcinogenic and therefore their evaluation and prediction of mutagenicity have been widely used The relationship between the mutagenicity of 219 nitroaromatics and the molecular structure has been studied using the traditional structure-activity relationship method (QSAR) and the comparative molecular field analysis (CoMFA) based on the molecular orbital parameters, respectively. From the mechanism Interpretation and prediction ability of the two methods are compared, on this basis to establish a quantitative model with significant predictive ability.