A Method for Determining the Theoretical Carcinogenicity of Polycyclic Aromatic Hydrocarbons

Abstract The method permits the calculation of the carcinogenicity index of polycyclic aromatic hydrocarbons as a function of a) the number of aromatic rings present in the molecules studied; b) the Dewar reactivity index of the two most reactive centers according to the BAY‐region and DI‐region theories; and c) the distance between these centers given as the number of carbon‐carbon bonds. An excellent correlation is found between the experimentally obtained and the theoretically calculated carcinogenic activities (correlation coefficient 0.948).