多环芳烃广义湾区致癌理论的数学方法

MATHEMATICAL METHODS OF EXTENDED BAY REGION THEORY FOR CARCINOGENIC MECHANISM OF POLYCYCLIC AROMATIC HYDROCARBONS

本文报导多环芳烃广义湾区致癌理论的数学方法。描述了多环芳烃在体内的代谢途径,致癌机理、量子化学计算图形,利用微扰分子轨道法计算多环芳烃终致癌物碳阳离子的无键分子轨道系数及离域能的方法。给出了作者在前报中建立的广义湾区理论定量模型中每个参数的数学处理过程。这些参数包括致癌动因项中的指数α,致癌阻力项中的生物学因素B,三种脱毒结构区的解毒潜力L、K、A及其系数n_l、n_k、n_a,以及致癌常数C。

This paper reports mathematical methods of extended bay region theory for carcinogenic mechanism of polycyclic aromatic hydrocarbons(PAHs). Metabolic pathway and carcinogenic mechanism of PAH, the computational graph and method of both the nonbonding molecular orbital coefficients and the delocalized energy (βunit) of carbonium ions for the odd alternant hydrocarbon, which is obtained by the perturbational molecular orbit(PMO) method, is discussed in this paper, The author gives a description of the mathematic processing of determinating each parameter in quantitative formala of the extended bay region theory, The detoxic-ological potentiality of structural region K, L, A; biological factor B; number of each kind of structural region na, nk, nl; index in the agent term; and the carcinonic constant C of PAH is included in above-mentioned parameter group. The final form of quantitative model is log R=C(E3deloc)/(0.7+0.228nk+0.5na+1.22nl).