Computational prediction of estrogenic micropollutants removal from lignin surface using ionic liquids

Abstract

Introduction: Estrogens are of the most dangerous micro/nanopollutants that have shown severe influences on the ecosystems and microorganisms. There is an ever-increasing demand to reliably detect and practically remove these estrogens from effluents. In a recently proposed method, estrogens can be detected and removed from effluents using a sampler (lignin). In this study it has been shown that ionic liquids are a potential choice to separate the adsorbed estrogens from the surface of “dirty” lignin so that the sampler could be reused. Materials and Methods: More than 300 ionic liquids were screened for removing estrogens from the lignin surface by employing a quantum chemistry method, COnductor-like Screening MOdel (COSMO), to determine the interaction quality between the ionic liquid and eight estrogens of interest. Results: The results revealed that there are at least 24 solvents that can remove adsorbed estrogens from the surface of lignin. Conclusions: This prediction completes the cycle of reusing lignin as an efficient polymeric sampler to remove estrogens from effluents and provokes experimental justifications.