Theoretical Estimation of Toxicity of New Condensed Heterocyclic Cationic Surfactants

estimation of toxicity of two new classes of heterocyclic condensed cationic surfactants was performed. The general synthetic approaches for obtaining the target heterocyclic systems of 1,2,4-triazole and thieno[2,3-d]pyrimidine classes were discussed and the main routes to increasing of the chemical libraries through the efficient introduction of long-chain substituents were pointed out. The estimation of toxicity was done through: (a) the prediction of the LD 50 values of acute rat oral toxicity with using GUSAR free online service; (b) the prediction of the LC 50 values of fathead minnow with 96 hours exposure, which were predicted with using T.E.S.T. software. Computed LD 50 and LC 50 values testify that proposed heterocyclic surfactants have the toxicity rates close to the widely used surfactants like cetylpyridinium chloride, cetyltrimethylammonium bromide, and benzalkonium chloride. Consequently, target cationic surfactants of 1,2,4-triazole and thieno[2,3-d]pyrimidine series can be considered as non-toxic detergents and will be synthesized for the next biological testing as disinfectants.