The present study attempted to evaluate the carcinogenicity of natural phenolic compounds with previously demonstrated antifungal activity, using a computational structure-cytotoxicity approach, namely the quantum structure cytotoxicity relationship model. The cytotoxicity of 15 phenolic compounds with antiviral activity 96 h after treatment was studied using the AdmetSAR computational program. Per the EPA classification, four of the investigated compounds would be included in the second cytotoxicity category, four in the third category, and six showed no toxicity, rendering the studied natural phenolic compounds much less toxic to aquatic life than synthetic pesticides, the organophosphorus compounds, which mostly fall into the first and second categories of toxicity.
Keywords: AVP-IC50Pred; carcinogenicity; descriptors; phenols.