含苯环有机污染物定量结构与活性相关性研究

Quantitative structure-activity relationships of organic chemicals with benzene ring

定义表征成键原子生物活性的特征值 Ei,由 Ei 建构新的连接性指数 n K,并用 0阶指数 0 K、1阶指数 1 K研究了氯代芳香族化合物的辛醇 /水分配系数及取代苯胺、苯酚和硝基苯类化合物的生物毒性 ,给出了相关的方程。结果表明 ,该方法计算简单 ,使用方便 ,所有 QSAR模型的估算结果均明显优于相应的文献方法 ,为定量评估和预测同类型其他化合物的生物毒性提供了参考依据。n K有望在 QSAR/QSPR研究中作为一个新的参数而获得推广应用。

This paper has derived a novel connectivity index^nK based on the E_i, which is a characteristic value of bioactivity for atom i, in hoping to better understand the dependence of activity on the structure of the substituted aromatic compounds as well as to build up significant structure-activity models. E_i is suggested to represent a value related to such atomic properties as Pauling's electronegativity, electron number of valence shell, number of lone pair election, spinning parallel one-election number, the main quantum number of valence shell and so on. The zero topological index^0K and first topological index^1K amony^nK are supposed to be highly correlated to n-octanol/water partition coefficient of chlorinated aromatic compounds. By making use of^0K and^1K some research work has been done on the biological toxicity of substituted anilines, phenols and nitrobenzenes. The related equations developed demonstrate d that the method has the advantage of easy computation. The estimated results with above QSAR prove to be a lot better than the relevant results so far mentioned in literatures. The topological index is known as a useful index in QSAR/QSPR studies.