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根据双区理论,对N,N-二甲氨基偶氮苯(DAB)及其某几种衍生物的结构与致癌活性进行了定量研究。运用HMO方法,在综合分析它们生物代谢的实验基础上,计算了分子在代谢中可能形成的阳离子亲电活性中心的离域能,并根据相对活性标度和五级标度得出两个适用于DAB类化合物的双区公式,对23个该类化合物进行了计算。两种活性标度的理论计算和实验结果都得到良好的符合,符合率近于100％。文中还讨论了“生物测不准”原理,认为对复杂的生物代谢过程,进行结构活性关系的定量处理只能得到统计的近似的结果,但当生物实验者以及实验条件不变时,也可能得到相对的更高精度的定量处理。
The structure and oncogenic activity of N, N-dimethylaminoazobenzene (DAB) and some of its derivatives were quantitatively studied according to the double-region theory. Using the HMO method, based on the comprehensive analysis of their biological metabolism experiment, we calculate the delocalization energy of the cation electrophilic center which the molecule may form in the metabolism. According to the relative activity scale and the five scale, For the two-compartment formula of DAB compounds, 23 such compounds were calculated. The theoretical calculation and experimental results of the two activity scales are well matched, with the coincidence rate of nearly 100%. The paper also discusses the principle of “biometric uncertainty”, and considers that quantitative analysis of the relationship between structure and activity can only obtain the approximate result of statistics for complicated biological metabolic processes. However, when biological experimenters and experimental conditions are not changed, Get relatively more accurate quantitative processing.