Study of aryl and hetarylcarbamates from their structure
The paper summarizes the results of a study of toxicity depending functionally substituted N-aryl and hetarylkarbamatov on their structure and electronic nature of the substituents. The toxicity of the compounds was calculated according to GUSAR program in which to describe the structure of chemical compounds used descriptors multilevel atomic neighborhoods and quantitative atomic neighborhoods. To generate the models used GUSAR self-consistent regression algorithm based on regularized least squares method. Objects of the study were C-nitroso (nitro, amino, chloromethyl, hydroxy, acyl) alkyl-N-aryl carbamates indole derivative 1,4-benzoxazine, chromene dihydrocoumarine, azetidine, thiazolidinone, 1,2,4-triazolo, chalcones with carbamate groups. The regularities of changes in the toxicity of carbamates studied ranks. It is shown that the transition from simple alkoxy substituents in the carbamate function to branched and cyclic substituent is accompanied by an increase in the toxicity of the compounds.