Screening terpene-based eutectic solvents for bisphenol A extraction from plastic-packed dairy products and water storage tanks: COSMO-RS and quantum chemistry calculations.

Bisphenol A (BPA) is globally used in the plastic and polymer industries. Regarding its toxicity, it raises health and environmental concerns due to its potential leaching into water, soil, and food chains. This work aims to screen the most efficient terpene-based hydrophobic eutectic solvents (HESs) for the extraction of BPA using COSMO-RS, an in-silico predictive approach, thereby minimizing the need for extensive trial-and-error experimentation. We also evaluated the extraction efficiency of HESs by assessing the stability of hydrogen bonding using quantum chemistry calculations. A HES composed of menthol: octanoic acid (2:1) was found to be the most efficient solvent after experimental validations. Experimental design showed the optimal extraction conditions to be 95 µL of menthol: octanoic acid (2:1), 100 µL of KOH 4.5 M, and 100 µL of HCl 5.0 M. A maximum extraction recovery of 75% with a limit of detection of 0.05 µg/L was achieved under the optimal extraction conditions in a pH-switchable extraction process. The environmental impact and applicability of the method were subsequently evaluated using AGREE, AGREEprep, and the blue applicability grade index, scoring 0.61, 0.66, and 65.0, respectively.