(555h) Computational Screening and Experimental Validation of Hydrophobic Deep Eutectic Solvents for Efficient Removal of Microcystin-LR from Water

Microcystin-LR (MCLR) is a naturally occurring toxin produced by cyanobacteria and is the most toxin substance in its family. These toxins are associated with algal bloom and possess a significant threat to a wide range of organisms, including humans. This study evaluates the use of hydrophobic deep eutectic solvents (HDESs) to extract MCLR from water samples. Hydrophobic deep eutectic solvents (HDESs) are a type of green solvent that consists of a mixture of a hydrogen bond acceptor and hydrogen bond donor, typically a quaternary ammonium salt, resulting in a significant reduction of the melting point of the mixture and an improvement in the solvent properties, such as solubility and extraction efficiency. Conductor-like Screening MOdel for Real Solvents (COSMO-RS) was utilized to screen over five hundred different HDESs by computing various parameters. Experimental extraction validation was then carried out by performing deep eutectic solvent-based vortex-assisted liquid-liquid microextraction (DES-base VALLME) using the 9 top ranked HDESs. The experimental results show that the absorption capability of the tetrabutylammonium bromide (TBAB): acetic acid (1:1 molar ratio) was the most efficient (14.52 mg/L of DES). Furthermore, a comprehensive evaluation of the potential impact of the components of the deep eutectic solvents on the ecosystem and their toxicity was conducted as part of an environmental health and safety assessment.