Evaluation of Deep Eutectic Solvent Performance for the Extraction of Free 3‐Monochloropropane‐1,2‐diol (3‐MCPD) from Model Oil – COSMO‐RS and Experimental Validation

Many precautionary elements are associated with food safety, including the elimination or reduction of contaminants below tolerable daily intake. However, efforts have yet to provide a long‐term sustainable solution. Here, the use of conductor‐like screening model for real solvent (COSMO‐RS) is employed to screen 53 potential solvents for the sustainable extraction of 3‐monochloropropane‐1,2‐diol (3‐MCPD) from model edible oil for the first time. The sigma profiles of the five best deep eutectic solvents (DESs) with high selectivity and capacity are found to confirm their interaction with 3‐MCPD at nonpolar and hydrogen bond donor regions. COSMO‐RS is further utilized to validate the extractive viability of two selected DESs. As quantified using 1H NMR, tetrabutylammonium bromide/sulfolane (1:7) exhibits the highest relative percentage removal of 3‐MCPD, followed by zinc chloride/glycerol/H2O (1:2:1) in only a single extraction cycle. The reliability of the extraction and quantification methods is established by acquiring five‐point calibration linearity and relative standard deviation. Practical applications: Following recent regulatory limits imposed by the European Union, the palm oil industry is instructed to adhere to the new maximum threshold for 3‐MCPD and its esters. This work can potentially elevate the image of the palm oil industry by providing a practical and reliable solution to tackle the food safety issue. 53 Deep eutectic solvents (DESs) are screened for the removal of of 3‐monochloropropane‐1,2‐diol (3‐MCPD) from model oil using Conductor‐like Screening Model for Real Solvents (COSMO‐RS). Two selected DESs from the screening were synthesized and used for experimental validation. Results showed that both DESs can effectively reduce the 3‐MCPD content in the model oil.