Natural Deep Eutectic Solvents Integrated With <scp>COSMO</scp> ‐ <scp>RS</scp> : A Synergistic Strategy for Sustainable Essential Oils Extraction

ABSTRACT The extraction of essential oils from plant sources represents an evolving research field that combines traditional methods with modern innovations to achieve higher yields and better quality within a sustainable framework. While traditional methods such as steam distillation are still preferred due to their simplicity, the loss of active compounds and high energy consumption are problems that need to be addressed. In contrast, modern technologies such as ultrasonic extraction (UAE), microwave extraction (MAE), and supercritical extraction (SFE) are more efficient solutions that could hasten the processing time and increase the yields, while preserving the chemical properties of essential oils. Deep eutectic and natural deep eutectic solvents (DES/NADES) have emerged as an environmentally friendly option that can be used as the main solvent or as a pretreatment step to improve the yields and selectivity, especially when combined with auxiliary technologies such as ultrasonic‐assisted extraction (UAE) or microwave‐assisted extraction (MAE). Furthermore, the combination of computer modeling (such as COSMO‐RS) with laboratory experiments is an effective tool in designing customized solvents and the selection of optimal operating conditions, helping to reduce the scope of traditional experiments and increase the prediction accuracy. Despite these advances, some challenges remain with regards to the DES's viscosity, energy requirements, operating costs, and industrial scalability. However, future trends are focused on developing hybrid approaches, integrating life cycle assessment, and implementing economic and environmental sustainable strategies, opening up broad prospects for the adoption of these technologies on an industrial scale.