In silico analysis to predict the carcinogenicity and mutagenicity of a group of triazole

Background and Aims: Fungicides, particularly triazoles, are of global concern for pesticide contamination because of their widespread use. This study focuses on estimating the carcinogenicity and mutagenicity of 15 commonly used triazole fungicides. Methods: In silico prediction tools such as ProTox-II, Toxtree, Lazar, and VEGA were used to predict mutagenicity and carcinogenicity. Results: All compounds were predicted to be "non-mutagenic" by ProTox-II, Toxtree, and Lazar. However, the CONSENSUS of VEGA identified epoxiconazole and prothioconazole as "mutagenic." Regarding carcinogenicity predictions, ProTox-II indicated non-carcinogenicity for all compounds, whereas Toxtree and VEGA (ISS) raised structural alerts for 10 compounds. In addition, Lazar predicted carcinogenicity for tebuconazole, paclobutrazol, and penconazole. It is worth noting that the results exhibit variable reliability, emphasising the need for further investigation and validation. Conclusion: In silico tools proved valuable for predicting the toxicity of triazole fungicides, emphasising the need for additional data. Although the study categorises compounds as non-mutagenic, some exhibit structural alerts for potential carcinogenicity. This strategic approach contributes to pesticide risk assessment by highlighting the role of computational models in advancing our understanding of the health impacts associated with pesticide exposure.