Computer-Aided Molecular Design for Bio-Based Solvent Selection from Citrus and Coffee Wastes for Furfural Extraction

The global reliance on fossil-based solvents has driven the search for sustainable alternatives. This study employs the IBSS� CAMD tool to evaluate building blocks derived, directly or indirectly, from agricultural residues - specifically orange and coffee wastes-, to replace toluene in furfural extraction. A three-stage methodology was implemented: (1) identification of potential building blocks from residues, (2) multi-objective optimization using genetic algorithms and group contribution models for properties calculation, and (3) analysis of the resulting candidates based on performance indicators. A total of 13 families were evaluated, generating millions of candidates. Target properties included minimization of Hansen Solubility Parameters (HSP) distance, boiling point above 250�C, melting point below 10�C, flash point above 61�C, and octanol-water partition coefficient (log(kow)) below 3. The most promising candidates were derivatives of glycerol (performance: 0.9986), limonene (0.9937), and furfural (0.9931), which exhibited low bioaccumulation potential, non-flammability, and liquid phases at typical usage temperatures. Notably, all the top-performing molecules derived from these building blocks outperformed toluene (performance: 0.6724) in terms of the selected properties. The findings highlight the dual benefits of addressing agricultural waste management challenges while advancing sustainable industrial practices. Further studies are required to confirm their stability and scalability for industrial applications.