• 关键词：QSAR  取代苯胺和苯酚类化合物  LSER  logKow  分子连接性指数

• 基金项目：国家自然科学基金

• 陈景文
• 南京大学环境科学与工程系, 南京 210093

• 廖宜勇
• 南京大学环境科学与工程系, 南京 210093

• 王连生
• 南京大学环境科学与工程系, 南京 210093

• 摘要：研究了36个取代苯胺和苯酚类化合物对大型的急性毒性，应用正辛醇/水分配系数、线性溶解能关系参数和分子连接性指数得出了该类化合物的定量构效关系方程，这些方程可以用来进行该类化合物危害性初评。LSER法得到的QSAR方程拟合效果较好，增大分子体积及偶极性 极化性，均可增大毒性。化合物与蛋白质等生物大分子的氢键键合作用是导致该类化合物毒性高于其基本毒性的原因。

• Abstract：Toxicity of 36 substituted anilines and phenols to Daphnia magna Straus was reported.Several quantitative structure activity relationship (QSAR) equations based on octanol/water partitioning coefficients, linear solvation energy relationships (Parameters) and molecular connectivity indices were obtained.The obtained QSARs can be used for preliminary hazard assessment of same type of chemicals.The QSARs obtained by LSERs was proved to be good.The toxicity increased with molecular volume and dipolarity polarizability.The hydrogen bond between the chemicals and biomacromolecules such as protein molecules makes the toxicity of the chemicals exceed the baseline toxicity.

• Key words：QSARs  substituted anilines and phenols  LSERs  molecular connectivity indices

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