Zenkina V. Hygienic prognostication of epoxide toxicity based on statistics and quantum chemistry methods

Thesis are devoted to study of epoxide toxicity depending on physical and chemical properties, working up of the accelerated methods of their toxicity definition, and researching of the mechanism of epoxide interaction with human serum albumin on molecular level. The multifold factual database of a chemical structure and toxicological properties epoxides is created. On the basis of using of a complex statistical methods objective connections between epoxides chemical structure and toxicity are established; the group of statistically significant physical and chemical factors is worked up; based on molecular weight the creterial features to definition hazard class of epoxides are worked up; seven mathematical models on which it is possible to study interaction and ratio force influence physical and chemical parameters on toxicity are worked up. Prognostic algorithm and the program of epoxides toxicity express definition are created. The prognosis reliability is checked up and confirmed in experiment on laboratory animals. The mechanism of epoxides interaction quantum and chemical model with human serum albumin is worked up. The carried out quantum and chemical estimation of the human serum albumin active center and ethylene oxide molecules has proved their interaction high probability with formation temporary chemical connections. The express definition of epoxides toxicity method, the program and results of quantum and chemical estimation are scientifically proved and applied into practice of public health services and Ukrainian educational and scientific institutes.