(21f) Systematic Screening of Hydrophobic Deep Eutectic Solvents for Sustainable Extraction of Phytic Acid

Phytic acid, also known as myo-inositol-1,2,3,4,5,6-hexakisphosphoric acid (IP6), is a naturally occurring compound that accounts for 65% of global seed phosphorus. Its release into water bodies contributes to eutrophication by introducing excess phosphorus, posing a significant environmental issue. This study investigates the use of hydrophobic deep eutectic solvents (HDES) as a sustainable and eco-friendly approach for removing phytic acid from aqueous solutions. A preliminary screening of 8,296 potential HDES combinations was performed using Virtual models for property Evaluation of chemicals within a Global Architecture (VEGA) and quantum chemical modeling via the Conductor-like Screening Model for Real Solvents (COSMO-RS). Key environmental, health, and safety (EHS) properties such as bioconcentration factor (BCF), persistence in different environments (sediment, soil, and water), mutagenicity, and carcinogenicity were evaluated. Moreover, thermodynamic predictions such as activity coefficients, intermolecular forces, and solid-liquid equilibria were analyzed to identify the most effective HDES formulations. Menthol-based HDES, combined with propionic, formic, and mandelic acids, demonstrated optimal performance due to their balanced hydrogen bonding and van der Waals interactions. These selected HDES exhibited densities between 922.5 and 927.5 kg/m³ and viscosities ranging from 1.27 to 1.52 mPa·s. Experimental validation confirmed the computational results, with these solvents achieving over 90% efficiency in removing phytic acid. By applying green chemistry principles, this study highlights the potential of HDES as a sustainable alternative to conventional hazardous solvents for phytic acid removal.