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Journals / International Journal of Chemistry and Technology / 2026 / Issue: 10

Predictive Ecotoxicology of Naturally Derived Terpenoids: A Computational Approach

Sibel Kaymak(ANKARA YILDIRIM BEYAZIT ÜNİVERSİTESİ)0000-0002-6523-7637
Hatice Tosyagülü Çelik(ANKARA YILDIRIM BEYAZIT ÜNİVERSİTESİ, SAĞLIK HİZMETLERİ MESLEK YÜKSEKOKULU)0000-0003-2739-7047
Nilufer Vural(ANKARA YILDIRIM BEYAZIT ÜNİVERSİTESİ)0000-0003-3047-3004
Pages
—
Publication Date
2026-06-14
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Results indicated that limonene exhibited the highest ecotoxicity.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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.
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Key Findings & Data: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.
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Conclusion & Impact:Results indicated that limonene exhibited the highest ecotoxicity.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Terpenoids · ecotoxicology · ECOSAR

Abstract

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

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Cite This Article

Kaymak, S., Çelik, H. T., Vural, N. (2026). Predictive Ecotoxicology of Naturally Derived Terpenoids: A Computational Approach. International Journal of Chemistry and Technology, Issue: 10. https://doi.org/10.32571/ijct.1772194

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