Search

This study proposed a theoretical prediction method and mechanism investigation for the extraction of antibiotics and dyes from aqueous media using terpenoid-based deep eutectic solvents (DESs). Firstly, Conductor-like Screening Model for Real Solvents (COSMO-RS) approach was applied to predict selectivity, capacity and performance index in the extraction of 15 target compounds including antibiotics (tetracyclines, sulfonamides, quinolones, β-lactams) and dyes by 26 terpenoid-based DESs, and thymol-benzyl alcohol shows promising theoretical selectivity and extraction efficiency for the target compounds. Moreover, the structures of both hydrogen bond acceptors (HBA) and hydrogen bond donors (HBD) have an impact on the predicted extraction performance, which can be improved by tailoring those candidates with higher polarity, smaller molecular volume, shorter alkyl chain length and the presence of aromatic ring structures, etc. According to the predicted molecular interactions revealed by σ-profile and σ-potential, the DESs with HBD ability can promote the separation process. Furthermore, reliability of proposed prediction method was confirmed by experimental verification, indicating that the trends of theoretical extraction performance index were similar with the experimental results by using actual samples. At last, the extraction mechanism was evaluated by quantum chemical calculations based on visual presentations, thermodynamic calculations and topological properties; and the target compounds showed favorable energies of solvation to transfer from aqueous phase to DESs phase. The proposed method has been proved with potential to provide the efficient strategies and guidance for more applications (e.g., microextraction, solid phase extraction, adsorption) with similar molecular interactions of green solvents in environmental research. • An intact methodology was developed to improve efficiency for DES studies. • Theoretical study method was combined COSMO-RS and quantum calculations. • Terpenoid-based DESs with H-bond donor ability were found most suitable. • Theoretical predicted results accorded with those from experiments well. • Both selectivity and separation efficiency were focused with effective strategies. [ABSTRACT FROM AUTHOR]