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

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 ignin. conclusions: this prediction completes the cycle of reusing lignin as an efficient polymeric sampler to remove estrogens from effluents and provokes experimental justifications.