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

Document Type : Original Article


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


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.


Volume 6, Issue 3
September 2019
Pages 125-128
  • Receive Date: 22 April 2019
  • Revise Date: 03 June 2019
  • Accept Date: 03 July 2019
  • First Publish Date: 01 September 2019