Abstract It is known that the determination of the values of half-lethal doses (LD50) for rodents is a necessary stage of preclinical experimental studies for putative physiologically active substances. To calculate (in silico) the LD50 value for 4 methods of substance administration (oral, intraperitoneal, intravenous, subcutaneous), we used the GUSAR (General Unrestricted Structure-Activity Relationships) computer program as a web service. When making a forecast of the LD50 value for the analyzed compound, it is assessed that it falls within the range of applicability of the QSAR model used. A prediction of the LD50 value for (Z) -N, N-dimethyl-2- (perfluorophenyl) -2- (2-phenylhydrazinylidine) acetamide was obtained, and the possibilities of computerized prediction of acute toxicity were demonstrated.
Keywords Computer prediction LD50, GUSAR program, Perfluorophenyl derivatives, Dimethylamino derivatives.