Predictive Ecotoxicology of Naturally Derived Terpenoids: A Computational Approach

Estimations based on data accelerate the assessment of chemical toxicity related to bioactive compounds, serving as an effective preliminary stage for toxicological screening and ecological evaluations. In silico approaches provide major advantages for environmental toxicity testing by reducing time, cost, and resource use, while maintaining high sensitivity for humans and other ecological species. This study aimed to predict the acute and chronic ecotoxicity of six terpenoids-carvacrol, menthol, 1,8-cineole, thymol, limonene, and linalool-used as essential oil components or directly as herbicides, insecticides, and pesticides, across four aquatic organisms. ECOSAR (Ecological Structure-Activity Relationship) software was employed to estimate potential toxicity for fish (96 h), Daphnia magna (48 h), green algae (96 h), and mysid shrimp (48 h). Molecular docking was then conducted on Danio rerio RNase5 and Polo-like Kinase 1 to explore molecular mechanisms, followed by molecular dynamics simulations of the docked complexes. Results indicated that limonene exhibited the highest ecotoxicity. In conclusion, in silico analyses revealed potential toxic effects of terpenoids, highlighting the importance of ecotoxicological evaluation to ensure safe and sustainable applications