AN ALTERNATIVE MODEL OF THE RELATIONSHIP BETWEEN THE CARCINOGENIC ACTIVITY OF POLYCYCLIC AROMATIC HYDROCARBONS AND THEIR MOLECULAR STRUCTURE

A new model is proposed that connects the carcinogenic activity of polycyclic aromatic hydrocarbons with their molecular structure. The model does not use the representation of the molecule local regions existence responsible for carcinogenic activity. Molecular descriptors determine the electronic and information properties of molecules in general. Representations of the physics of condensed states and methods of information theory are used to determine molecular descriptors. To assess the carcinogenicity of a chemical compound, it is sufficient to know its gross formula. A statistically significant relationship between molecular descriptors and carcinogenic activity of polycyclic aromatic hydrocarbons has been established. The properties of molecules that limit the carcinogenic activity of molecules are considered. The model makes it possible to perform an express assessment of the carcinogenic activity of polycyclic aromatic hydrocarbons. To assess the carcinogenicity of a chemical compound, it is sufficient to know its gross formula. It is analyzed the interrelation between molecular descriptors and the physical properties (the first ionization potential of the molecule, the magnitude of the affinity energy, the energy of the most intensive electronic transition, the value of the pair intermolecular interaction, the electron-donor properties) of chemical compounds. Electronic and information descriptors are derived from various initial principles. However, it is established that the descriptors are closely related. We are demonstrating a comparison of the proposed model and the Pullman’s model.