Computational examination of degradation reactions of precious endocrine disruptors molecules through surface water

In this study, the possible reaction paths of Aclonifen, Terbutryn, Quinoxyfen, Heptachloropoxide, Chlorfenvinfos, Chlorprifos, Trifluralin, Bifenox, Di (2-ethylhexyl) phthalate, Perfluorooctansulfonic acid molecules, which are among the primary endocrine disrupting molecules, were determined. Optimized geometries are drawn with Gauss View 5. Later, with the Gaussian 09 program, geometric optimization was made and the lowest energy states were found. Geometric structure analysis was done and bond lengths and bond angles were calculated. The purpose of this study is to determine the most likely way of interaction of Aclonifen, Terbutryn, Quinoxyfen, Heptachloropoxide, Chlorfenvinfos, Chlorprifos, Trifluralin, Bifenox, Di (2-ethylhexyl) phthalate, Perfluorooctansulfonic acid and OH in the gas phase and aqueous medium. The effect of solvent water, COSMO is used as the dissolution model and has a stabilizing effect in reducing the energy in the reactions. The lowest energy molecule has the most stable structure. Accordingly, when we list the endocrine disrupter molecules from the most stable to the most unstable; It is listed as heptachloropoxide, Chlorpyrifos, Perfluorooctanesulfonic acid, Chlorfenvinfos, Bifenox, Quinoxyfen, Trifluralin, Di (2-ethylhexyl) phthalate, Aclonifen, Terbutryn. These results will guide experimental studies and determine the fragmentation mechanism.