20种食品防腐剂抗氧化剂的分子结构与其急性毒性的相关关系研究

Study on Relationship between Molecular-structure and Acute Toxicity of Twenty Food Preservatives and Antioxidant

对苯甲酸等14种食品防腐剂及叔丁基对苯二酚等6种食品抗氧化剂的大鼠急性经口毒性[Log(LD50)]与其化学结构的关系进行了探讨,求出了这些防腐剂、抗氧化剂的部分分子连接性指数,并参照图论法对分子中各种基团进行了分类。采用多元线性拟合法,求出了各防腐剂分子中各种基团的个数及分子连接性指数与其大鼠急性经口毒性关系的回归方程,能得到方程的计算值与文献值一致的结果。

The relationship between the rat P.O. acute toxicity [ Log （LD50）] of 16 food preservatives, such as benzoic acid, etc,and 6 food antioxidants, such as tertiary butyl hydroquinonoe,etc, and their chemical structure had been studied. The molecular-connectivity of these preservatives was calculated. In addition, the functional groups of the moleculars were classified consulted the chemical graph theory. Employed multivariated linear re- gression, the regression equation of relative response of molecular-connectivity and the functional group numbers of food preservative molecular and its P.O. acute toxicity [ Log（LD50）] were obtained. The unanimous results could be found with the calculation value and literature value.