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Pregled bibliografske jedinice broj: 1113680

Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials


Ivanković, Klaudija; Kern, Matej; Rožman, Marko
Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials // Journal of hazardous materials, 414 (2021), 125554, 12 doi:10.1016/j.jhazmat.2021.125554 (međunarodna recenzija, članak, znanstveni)


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Naslov
Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials

Autori
Ivanković, Klaudija ; Kern, Matej ; Rožman, Marko

Izvornik
Journal of hazardous materials (0304-3894) 414 (2021); 125554, 12

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Density functional theory ; Water and wastewater treatment ; Environmental fate ; Solvent polarity ; Desorption

Sažetak
Understanding and acquiring knowledge about the adsorption of pharmaceuticals on carbon-based nanomaterials (CNMs) is imperative to the chemical engineering applications of CNMs, as well as to risk assessment and pollution control of both CNMs and pharmaceuticals. A computational assessment of the mechanism and thermodynamics of the adsorption of 18 most common pharmaceuticals (acetaminophen, acetylsalicylic acid, atenolol, caffeine, carbamazepine, clofibric acid, diclofenac, fenofibric acid, fluoxetine, gemfibrozil, ibuprofen, ketoprofen, naproxen, phenazone, primidone, propranolol, salicylic acid, tramadol) on four different CNMs (pristine/functionalised graphene and carbon nanotube) in two different solvents (water and n-octanol) was provided. We show that the adsorption of pharmaceuticals on pristine CNMs is controlled by dispersion forces, π- interactions and hydrophobic interaction. On the other hand, adsorption on functionalised CNMs is controlled by hydrogen bonding and Coulombic interactions. Furthermore, we demonstrate how functionalization of CNM, CNM curvature and background solution properties modulate the intensity of non-covalent interactions and their contribution towards adsorption free energy. With this knowledge, we pinpoint functionalised graphene at environmental pH as the most effective setting for the removal of a given set of pharmaceuticals from water and wastewater. Finally, we show that CNMs may transport pharmaceuticals into living organisms and release them in nonpolar mediums such as cellular membranes and fat cells.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
HRZZ-IP-2018-01-2298 - Višestruki stresori u vodenom okolišu: razumijevanje svojstava stresora i receptora (UNDERSTANDOR) (Rožman, Marko, HRZZ - 2018-01) ( POIROT)

Ustanove:
Institut "Ruđer Bošković", Zagreb,
Fakultet kemijskog inženjerstva i tehnologije, Zagreb

Profili:

Avatar Url Marko Rožman (autor)

Avatar Url Klaudija Ivanković (autor)

Avatar Url Matej Kern (autor)

Citiraj ovu publikaciju

Ivanković, Klaudija; Kern, Matej; Rožman, Marko
Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials // Journal of hazardous materials, 414 (2021), 125554, 12 doi:10.1016/j.jhazmat.2021.125554 (međunarodna recenzija, članak, znanstveni)
Ivanković, K., Kern, M. & Rožman, M. (2021) Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials. Journal of hazardous materials, 414, 125554, 12 doi:10.1016/j.jhazmat.2021.125554.
@article{article, year = {2021}, pages = {12}, DOI = {10.1016/j.jhazmat.2021.125554}, chapter = {125554}, keywords = {Density functional theory, Water and wastewater treatment, Environmental fate, Solvent polarity, Desorption}, journal = {Journal of hazardous materials}, doi = {10.1016/j.jhazmat.2021.125554}, volume = {414}, issn = {0304-3894}, title = {Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials}, keyword = {Density functional theory, Water and wastewater treatment, Environmental fate, Solvent polarity, Desorption}, chapternumber = {125554} }
@article{article, year = {2021}, pages = {12}, DOI = {10.1016/j.jhazmat.2021.125554}, chapter = {125554}, keywords = {Density functional theory, Water and wastewater treatment, Environmental fate, Solvent polarity, Desorption}, journal = {Journal of hazardous materials}, doi = {10.1016/j.jhazmat.2021.125554}, volume = {414}, issn = {0304-3894}, title = {Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials}, keyword = {Density functional theory, Water and wastewater treatment, Environmental fate, Solvent polarity, Desorption}, chapternumber = {125554} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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