酚类化合物分子连接性指数与毒性

Correlation of toxicity and molecular connectivity index of hydroxybenzenes

运用分子连接性指数(MCI)对部分酚类化合物的毒性进行了回归分析。以三阶价MCI(0Xv、1Xv、2Xv)为自变量,毒性指标为响应量,对比分析了酚类化合物对小鼠、发光菌和翻车鱼的毒性。结果显示,MCI对毒性的拟合总体较好,可用于对酚类化合物毒性的初步预测,但对小鼠的毒性显示化合物的专性毒性,拟合效果较差。变量的筛选采用向后筛选策略,结果表明,对于翻车鱼和发光菌,虽然自变量数减少,但方程拟合仍然很好。研究结果对于运用MCI研究化合物毒性具有一定的参考价值。

The three molecular connectivity index （MCI） parameters （0^X^v、1^X^v、2^X^v） of some hydroxybenzenes were employed as the independent variables to represent their toxicities to a mice, photobacterium phosphoreum and a bluegill. The toxicity data （lg（LD50） for mice,lg（EC50 ） for photobacterium phosphoreum and LC50 for bluegill） were adequately represented by the regression equations of the MCI parameters. Using only the more viable data points improved the correlations for the mice, the backward regression technique simplified the regression equations for the photobacterium phosphoreum and the bluegill. The study results have demonstrated that MCI is a useful toxicity indicator.