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Updated: Aug 5, 2026
04:14
In vivo Characterization of Endocrine Disrupting Chemical Effects via Thyroid Hormone Action Indicator Mouse
Published on: October 6, 2023
Thermodynamic and Structural Insights into Endocrine Disruptor Adsorption
Sam Shepherd1, Laura McWilliams1, Oliver S Cunningham1
1Centre for Quantum Materials and Technologies, School of Mathematics and Physics, Queen's University Belfast, Belfast, Northern Ireland BT7 1NN, United Kingdom.
Summary
Endocrine disrupting chemicals (EDCs) can be removed from water using carbon nanotubes. Molecular flexibility and electronic properties significantly influence EDC binding to these adsorbents, aiding water decontamination strategies.
Area of Science:
- Environmental Chemistry
- Materials Science
- Computational Chemistry
Background:
- Endocrine disrupting chemicals (EDCs) contaminate water, mimicking hormones and posing health risks.
- Adsorption is a promising method for EDC removal, but factors influencing binding to adsorbents are unclear.
Purpose of the Study:
- To investigate the adsorption behavior of EDCs on single-walled carbon nanotubes (SW-CNTs).
- To identify key structural and chemical factors governing EDC binding to SW-CNTs.
Main Methods:
- Utilized well-tempered metadynamics simulations.
- Calculated free energies of adsorption for 12 EDCs on SW-CNTs.
Main Results:
- Binding free energies generally correlate with the number of electrons, indicating the role of dispersion interactions.
- Conformational flexibility is crucial; planar molecules with aromatic groups exhibit stronger binding via π-stacking.
- Sterically rigid molecules bind weakly, irrespective of electronic properties or aromaticity.
Conclusions:
- Both chemical composition and conformational flexibility of EDCs are critical for effective removal by CNT-based adsorbents.
- Computational studies are vital for understanding EDC-adsorbent interactions and optimizing water decontamination.
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