Deep eutectic solvents on extraction of bisphenol A from water matrices: COnductor like Screening MOdel for Real Solvents prediction and experimental validation

Abstract

Densities of pure distilled water, tetra butyl ammonium bromide glycerol{[TBAB][Gly]}, and different concentration of aqueous bisphenol A (aq. BPA) (i.e., 25, 50, 75, and 100 ppm) were measured at different temperatures from 293.15–343.15 K. Further, densities of the pseudo binary mixtures of aq. BPA and {[TBAB][Gly]} over the entire mole fraction were measured at different temperatures from 293.15–343.15 K. From these measured density data, the solution thermodynamic properties of the pseudo binary mixtures of aq. BPA and {[TBAB][Gly]} were calculated, and the excess molar volume data were correlated using the Redlich–Kister polynomial equation. Furthermore, the σ‐profiles and σ‐potentials of all the studied species were generated and analyzied in terms of H‐bond donor and/or acceptor at atom and molecular levels. Finally, based on the results of aq. BPA with {[TBAB][Gly]}, tetra butyl ammonium bromide decanoic acid {[TBAB][DA]} and tetra butyl ammonium bromide oleic acid {[TBAB][OA]} based deep eutectic solvents were used for the removal of BPA from the aqueous stream at 298.15 K and 1 atm. This process was characterized in terms of distribution coefficient (D), extraction efficiency (η), and also thermodynamic feasibility of the process at different temperatures.

Density Functional Theory Study of the Molecular Interaction between Selective Phenolic Compounds and Glycerol-Based Deep Eutectic Solvents

“…The distribution of screening charge density of molecules is known as the sigma profile and is based on the quantum chemical principle . The nonpolar region (−0.0084 e/Å 2 < σ < 0.0084 e/Å 2 ), the HBD region (σ < −0.0084 e/Å 2 ), and the HBA region (σ > 0.0084 e/Å 2 ) are the three main regions that makeup the molecule sigma profile . Additionally, the nonpolar region is categorized into two regions: the positive nonpolar region (0 e/Å 2 < σ < 0.0084 e/Å 2 ) and the negative nonpolar region (−0.0084 e/Å 2 > σ > 0 e/Å 2 ).…”

“…25 The nonpolar region (−0.0084 e/Å 2 < σ < 0.0084 e/Å 2 ), the HBD region (σ < −0.0084 e/Å 2 ), and the HBA region (σ > 0.0084 e/Å 2 ) are the three main regions that makeup the molecule sigma profile. 26 Additionally, the nonpolar region is categorized into two regions: the positive nonpolar region (0 e/Å 2 < σ < 0.0084 e/ Å 2 ) and the negative nonpolar region (−0.0084 e/Å 2 > σ > 0 e/Å 2 ). The COSMO-RS states that a molecule's σ-profile is in the range of σ > 0.0084 e/Å 2 and σ < −0.0084 e/Å 2 and indicates that it has the ability to accept and donate hydrogen bonds, respectively.…”

Experimental and computational studies on isolation of cardanol from cashew nut shell liquid using diethanolamine‐based deep eutectic solvent at different molar ratios

“…89 A significant difference between a sigma profile and a sigma potential is that a sigma profile's charge density refers to the molecules' charge density, whereas a sigma potential's charge density refers to the surface's charge density rather than the molecules. 90 Therefore, a peak in the sigma profile's positive electron density zone and a negative potential in the sigma potential's negative electron density region will both be indicators of high electron density. The sigma potential values can be used to identify how two molecules interact, with greater positive values indicating a stronger repulsive relationship and larger negative values indicating a more attraction interaction.…”

Synthesis and characterization of pH‐responsive deep eutectic solvent followed by HPLC for trace determination of bisphenol A in water samples

“…The method of making and synthesizing DESs is very simple and easy, their raw materials are cheap and available, and most of them have little toxicity and are completely compatible with the environment [29,30]. So far, many researchers have used DESs to extract BPA [31][32][33].…”

“…Recently, a version of liquid-phase microextraction based on DES has been developed that by changing the pH, the DES enters the sample solution [31][32][33][34][35][36]. In this method, when the hydrophobic DES is added to the sample solution, it does not dissolve in the sample and accumulates on the surface of the test tube due to its lower density [37][38][39].…”