Substitution of hexane in vegetable oil extraction using Computer Aided Molecular Design

Hexane is currently the preferred solvent for the extraction of oilseed oils. Despite a good selectivity towards lipids and an easy separation from the oil by distillation, it raises toxicity and non-renewable origin issues. Hence its replacement is investigated using Reverse Engineering methodology based on Computer Aided Molecular Design (CAMD). It starts by defining target values for selected physicochemical properties (boiling point, flash point, etc.) of the existing solvents used for oil extraction (Nehmeh et al., 2022). Then molecular structures which properties match these targets are sought: thousands of solvents were evaluated by means of our CAMD tool InBioSynSolv (IBSS) (Heintz et al., 2014). Results show that hexane is not the most performant solvent, impaired by a low flash point. Further refining of the candidates generated with IBSS is done by comparing their sigma-potential using COSMO-RS. In fine, alternative and greener solvents are identified for the substitution of hexane.