No abstract

Glyphosate is the active substance in the herbicide, whose trademark is Roundup. This herbicide is used worldwide in weed control. There are a number of studies showing that glyphosate can cause genotoxicity/carcinogenicity. In this research, the genotoxicity of glyphosate was studied by making use of the theory of electron transfer coefficient (ETC) employing quantum chemical modeling. Quantum chemical molecular parameters were determined; the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), the electrostatic potential (Eδ), the positive partial molecular charge (δ +), the negative partial molecular charge (δ−), the energy gap (EBg), which were used to evaluate the ETC. The modeling was performed for the pure substance and for cross bands. Hyperchem software was used to calculate the ETC with the semi-empirical parametric method (SE-PM3). The software was calibrated with the algorithms of the quantum methods and their parameterization. The results showed that as a pure substance, glyphosate has the highest stability of all substances, so it can accumulate in biological systems. As cross bands, glyphosate initially oxidizes the nitrogen bases of DNA, followed by RNA. Quantum chemical modeling suggests that glyphosate is a carcinogen to biological systems, since it interacts with the nitrogenous bases of DNA, forming very stable molecules.