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

Hafizi, Roohollah; Amani, Mohammad Ali; Taheri, Ramezan Ali

doi:10.29252/JABR.06.03.08

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

Document Type : Original Article

Authors

Roohollah Hafizi ¹

Mohammad Ali Amani ²

Ramezan Ali Taheri ³

¹ Department of Physics, Isfahan University of Technology, Isfahan, Iran

² Applied Biotechnology Research Center, Baqiyatallah University of Medical Sciences, Tehran, Iran

³ Nanobiotechnology Research Center, Baqiyatallah University of Medical Sciences, Tehran, Iran

10.29252/JABR.06.03.08

Abstract

Introduction: 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.
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.

Keywords

Estrogenic Micropollutants

Water Effluent

Computational Chemistry

Ionic Liquids

Polymeric Samplers

Lignin