Computational Prediction of Estrogenic Micropollutants Removal from Lignin Surface Using Ionic Liquids

Estrogens are of the most dangerous micro/nanopollutants that have shown severe influences on the ecosystems and micro-organisms. 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. 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. The results revealed that there are at least 24 solvents that can remove adsorbed estrogens from the surface of lignin. This prediction completes the cycle of reusing lignin as an efficient polymeric sampler to remove estrogens from effluents and provokes experimental justifications.