取代苯酚对人体外周血淋巴细胞的遗传毒性及定量结构关系

QUANTITATIVE STRUCTURE-GENOTOXICITY RELATIONSHIP OF SUBSTITUTED PHENOLS TO HUMAN LYMPHOCYTE

应用人体外周血淋巴细胞微核试验测定了29种取代苯酚类化合物的遗传毒性(72h—lgMN20),并对此类化合物的遗传毒性大小进行了分析比较,同时构建了遗传毒性与分子结构参数之间的QSAR模型.结果表明,29种取代苯酚类化合物都显著地导致了微核的产生,具有明显的遗传毒性;遗传毒性大小与取代官能团及官能团位置存在一定的规律;遗传毒性的大小与分子结构参数溶剂连接性指数(X2SOL)、自由基信息参数(ICR)、零阶平均分子连接性指数(X0A)及修正指数(LOP)之间存在良好的结构-活性相关关系,所建模型的相关系数r2=0.816,可以用于定量评估其它取代苯酚类化合物的遗传毒性.

The genotoxicities of 29 substituted phenols to the human peripheral blood lymphocyte were determined through micronucleus assay experiment and the results showed that 29 phenols resulted markedly in production of micronucleus, possessing obvious genotoxicity. Also, there existed certain regularity between genotoxicity and substituted groups and their position. The QSAR model for the genotoxicities was established by multiple linear regressions. Four molecular descriptors （X2SOL, ICR, X0A, LOP） were found to relate significantly to the genotoxicities. The QSAR model was qualified by r^2 of 0. 816, thus could quantitatively predict the genotoxicity of substituted phenols.