Bisphenols are widely used industrial chemicals, present in many consumer products, which, due to their persistence and potential ecotoxicity, are of increasing concern regarding their impact on aquatic ecosystems. In this Master's thesis, we used in silico approaches to assess the ecotoxicological properties of selected bisphenols and also investigated their environmental fate. We focused on properties such as biodegradability, bioaccumulation, persistence in sediment and toxicity to aquatic organisms. The research was carried out using three different softwares: VEGA QSAR, ECOSAR and T.E.S.T. The models enabled a comparative assessment of risks to fish, crustaceans and algae, as well as the prediction of physicochemical properties such as lipophilicity, organic carbon sorption coefficient and water solubility. The software predictions showed that most of the analyzed bisphenols have low biodegradability, high lipophilicity and a significant bioaccumulation potential. The highest ecotoxicity was observed for bisphenol A, bisphenol AF and bisphenol S. The presence of these compounds in rivers and groundwater is of particular concern, as concentrations exceeding the safety threshold were found in various countries. Concentrations of bisphenol A approaching potentially harmful values were also measured in Slovenia. In addition to the basic bisphenols, we also considered the impact of transformations, specifically halogenation, which can increase the toxicity and environmental persistence of these compounds, with the intensity of these properties increasing to some extent with the number of substitutions. Despite the usefulness of in silico methods as a rapid tool for chemical hazard assessment, we found that the lack of experimental data limits the reliability of final risk assessments. The results of this Master's thesis contribute to a better understanding of the fate of bisphenols and their degradation products in the environment and emphasize the necessity of their regulatory control, as well as the futility of using bisphenol A analogues as more suitable alternatives, as they can be even more toxic than the basic compound.
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