Alternative solvents for extraction of food aromas. Experimental and COSMO-RS study

•Prediction and experimental solvent extraction of food aromas from caraway seeds.•Evaluation of the performance of eight alternative solvents to replace n-hexane.•Coupling COSMO-RS study to experimental solubility profile permits to select optimal solvents.•The developed green extraction process shows great potential for agri-food sectors.

This study evaluates the performance of eight alternative solvents (α-pinene, MeTHF, Ethyl acetate, Ethyl lactate, Butanol, Isopropanol, Ethanol, Dimethylcarbonate) compared to n-hexane for extraction of food aromas from caraway seeds. It has been performed via experimentation and via predictive method COSMO-RS (Conductor like screening model - realistic solvatation) that uses a statistical thermodynamics approach based on the result of quantum chemical calculation, for comprehension of dissolving mechanism. Experimentally, aroma's extract from caraway seeds were analyzed by GC-FID or GC-MS to compare the solvent's performance in terms of major flavors compounds and in terms of yields and selectivity between the two major compounds: limonene and carvone. The results indicated that ethyl acetate and dimethylcarbonate (DMC) could be promising solvents for n-hexane substitution in extraction of food aromas. These alternative solvents give a similar aromatic profile and a better selectivity of carvone as major aromatic oxygenated monoterpene.