Removal of anti-inflammatory drugs using activated carbon from agro-industrial origin: current advances in kinetics, isotherms, and thermodynamic studies

Sandoval-González, Antonia; Robles, Irma; Pineda‐Arellano, Carlos A.; Martínez‐Sánchez, Carolina

doi:10.1007/s13738-022-02588-7

Cited by 16 publications

(5 citation statements)

References 114 publications

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“…Recent modeling and experimental results for diclofenac adsorption, for example, adsorption on modified or pristine graphene, on alginate/carbon-based films or hyper-cross-linked polymer exhibit a similar range of binding affinity between generally 10–14 k B T and are therefore very comparable to the findings of this study. Furthermore, the binding affinities compare well to the values obtained by recently developed active carbon materials and biochars. − Thus, from the point of view of free energy, the binding affinities should be sufficient to investigate the design of filter materials using PVDF.…”

Section: Resultssupporting

confidence: 55%

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Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study

Hafner,

Klein,

Urbassek

2023

J. Phys. Chem. B

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The presence of pharmaceuticals in drinking water has generated considerable scientific interest in potential improvements to polymeric membranes for water purification at the nanoscale. In this work, we investigate the adsorption of diclofenac and its ultraviolet (UV) phototransformation products on amorphous and crystalline poly(vinylidene difluoride) (PVDF) membrane surfaces at the nanoscale using molecular modeling. We report binding affinities by determining the free energy landscape via the extended adaptive biasing force method. The high binding affinities of the phototransformation products found are consistent with qualitative experimental results. For diclofenac, we found similar or better affinities than those for the phototransformation products, which seems to be in contrast to the experimental findings. This discrepancy can only be explained if the maximum adsorption density of diclofenac is much lower than that of the products. Overall, negligible differences between the adsorption affinities of the crystalline phases are observed, suggesting that no tuning of the PVDF surfaces is necessary to optimize filtration capabilities.

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Section: Resultssupporting

confidence: 55%

“…Furthermore, the binding affinities compare well to the values obtained by recently developed active carbon materials and biochars. 79 − 81 Thus, from the point of view of free energy, the binding affinities should be sufficient to investigate the design of filter materials using PVDF.…”

Section: Resultsmentioning

confidence: 99%

Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study

Hafner,

Klein,

Urbassek

2023

J. Phys. Chem. B

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“…Similar ranges for DIC are obtained using recently developed plant-based activated carbon materials. 77 − 79 Another PFAS derivative, known as GenX, was recently investigated for its affinity for human serum albumin using the LIE method, 80 as done in this work. Four binding sites are reported, with similar affinities in the range of −7.4 to −1.5 kcal mol –1 , despite its much larger size.…”

Section: Resultsmentioning

confidence: 99%

Adsorption of Diclofenac and PFBS on a Hair Keratin Dimer

Hafner,

Wolfgramm,

Klein

et al. 2023

J. Phys. Chem. B

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Environmental pollution by man-made toxic and persistent organic compounds, found throughout the world in surface and groundwater, has various negative effects on aquatic life systems and even humans. Therefore, it is important to develop and improve water treatment technologies capable of removing such substances from wastewater and purifying drinking water. The two substances investigated are the widely used painkiller diclofenac and a member of the class of "forever chemicals", perfluorobutanesulfonate. Both are known to have serious negative effects on living organisms, especially under long-term exposure, and are detectable in human hair, suggesting adsorption to a part of the hair fiber complex. In this study, a human hair keratin dimer is investigated for its ability to absorb diclofenac and perfluorobutanesulfonate. Initial predictions for binding sites are obtained via molecular docking and subjected to molecular dynamics simulations for more than 1 μs. The binding affinities obtained by the linear interaction energy method are high enough to motivate further research on human hair keratins as a sustainable, low-cost, and easily allocatable filtration material.

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“…Non-steroidal anti-inflammatory medications (NSAIDs) and their metabolites have been frequently identified in different environmental matrices and are, therefore, included on the list of priority emerging pollutants [ 4 , 9 , 10 , 14 , 15 , 16 ]. Since only 5% of the therapeutic dose of naproxen (NPX) and its water-soluble sodium salt are fully metabolized [ 17 , 18 ], this aromatic emerging pollutant has been found in both wastewater as well as natural water in concentrations from 0.02 μg/L to 250 μg/L [ 16 , 19 , 20 , 21 , 22 , 23 ].…”

Section: Introductionmentioning

confidence: 99%

Photocatalytic Degradation of Naproxen: Intermediates and Total Reaction Mechanism

González-Pereyra,

Acosta,

Zermeño

et al. 2024

Molecules

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Photochemical and photocatalytic oxidation of naproxen (NPX) with UV-A light and commercial TiO2 under constant flow of oxygen have been investigated. Adsorption experiments indicated that 90% of the solute remained in the solution. Combined chemical analysis of samples on the photochemical degradation indicated that NPX in an aqueous solution (20 ppm) is efficiently transformed into other species but only 18% of the reactant is mineralized into CO2 and water after three hours of reaction. Performing the photocatalytic oxidation in the presence of TiO2, more than 80 % of the organic compounds are mineralized by reactive oxidation species (ROS) within four hours of reaction. Analysis of reaction mixtures by a combination of analytical techniques indicated that naproxen is transformed into several aromatic naphthalene derivatives. These latter compounds are eventually transformed into polyhydroxylated aromatic compounds that are strongly adsorbed onto the TiO2 surface and are quickly oxidized into low-molecular-weight acids by an electron transfer mechanism. Based on this and previous studies on NPX photocatalytic oxidation, a unified and complete degradation mechanism is presented.

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Removal of anti-inflammatory drugs using activated carbon from agro-industrial origin: current advances in kinetics, isotherms, and thermodynamic studies

Cited by 16 publications

References 114 publications

Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study

Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study

Adsorption of Diclofenac and PFBS on a Hair Keratin Dimer

Photocatalytic Degradation of Naproxen: Intermediates and Total Reaction Mechanism

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