取代苯胺和苯酚类化合物的结构表征与结构-活性定量相关关系研究

Structural Characterization of Substituted Anilines and Phenols and Quantitative Structure-Activity Relationships

为了评估和测定有机污染物取代苯胺和苯酚类化合物的生物毒性 ,在分子电性距离矢量的基础上引入正辛醇 水分配系数对这类化合物进行了结构表征 ,建立了取代苯胺和苯酚类化合物的结构 -与毒性之间的定量数学模型 (R =0 96 0 ) ,并通过逐步回归分析选出 4个参数建立一新的QSAR方程 (R =0 95 8) 。

The molecular electrongativity-distance vector(MEDV) and octanol/water partitioning coefficient were used to describe the chemical structure of 36 substituted anilines and phenols and a reasonable molecular modeling equation was achieved with a quite high correlation coefficient(R=0.960) by a multiple linear regression (MLR) for the prediction of the toxicity to Daphnia maga Straus of substituted anilines and phenols.An more predictive model was constructed with a quite high correlation coefficient(R=0.958) by selecting four parameters form the all elements in the MEDV vector and octanol/water partitioning coefficient of the former model through a stepwise multiple regression (SMR).