Green Engineering Studies on Potential Solvent for the Removal of Endocrine Disrupts Chemicals from Water Matrices: A COSMO-RS Model Based Approach

A thoughtful study on screening, synthesising and characterising various Ionic liquids (IL's) and Deep Eutectic Solvents (DES) for the extraction of endocrine disrupts chemicals (EDCs) like bisphenol A, phenol, β-estradiol from water matrices based on COSMO-RS theory. The DFT method will be used to produce more reliable geometries for hydrogen-bond formation in the mixture of solvent and EDCs. The structural properties such as binding energy, orbital energy and partial charge of atoms on the molecules were measured and these are useful descriptors for the strength of hydrogen bond, short-range and long-range interaction between screened solvent and EDCs at molecular and atom level.

Excess thermodynamic properties of binary mixture were determined in order to understand the deviation from ideal solution behaviour and are easily relate activity coefficients. The activity coefficient at infinite dilution describes the non-ideality for chosen species in a mixture based on solute-solvent interactions. Finally, the extraction process was conducted using screened solvent and examined the tie line composition in order to generate the triangular diagram to better understanding of solute-solvent behaviour and determined the efficiency of the separation process at atmospheric conditions. The reliability and consistency of the experimental data will be evaluated by using Othmer-Tobias and Hand equation. The effectiveness of extraction of EDCs from water matrices using IL’s and DES were measured by means of selectivity, distribution coefficient and performance index. On the other hand, the feasibility test was carried out for solvent regeneration and reuse which makes water insensitive solvent attractive process involving multiple cycles.