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Pregled bibliografske jedinice broj: 1145803

Photodegradation, toxicity and density functional theory study of pharmaceutical metoclopramide and its photoproducts


Dabić, Dario; Hanževački, Marko; Škorić, Irena; Žegura, Bojana; Ivanković, Klaudija; Biošić, Martina; Tolić, Kristina; Babić, Sandra
Photodegradation, toxicity and density functional theory study of pharmaceutical metoclopramide and its photoproducts // Science of the total environment, 807 (2022), 150694, 10 doi:10.1016/j.scitotenv.2021.150694 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 1145803 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Photodegradation, toxicity and density functional theory study of pharmaceutical metoclopramide and its photoproducts

Autori
Dabić, Dario ; Hanževački, Marko ; Škorić, Irena ; Žegura, Bojana ; Ivanković, Klaudija ; Biošić, Martina ; Tolić, Kristina ; Babić, Sandra

Izvornik
Science of the total environment (0048-9697) 807 (2022); 150694, 10

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

Ključne riječi
photolysis ; quantum yield ; degradation products ; density functional theory, toxicity

Sažetak
Pharmaceuticals as ubiquitous organic pollutants in the aquatic environment represent substances whose knowledge of environmental fate is still limited. One such compound is metoclopramide, whose direct and indirect photolysis and toxicological assessment have been studied for the first time in this study. Experiments were performed under solar radiation, showing metoclopramide as a compound that can easily degrade in different water matrices. The effect of pH-values showed the faster degradation at pH = 7, while the highly alkaline conditions at pH = 11 slowed photolysis. The highest value of quantum yield of metoclopramide photodegradation (ϕ = 43.55·10−4) was obtained at pH = 7. Various organic and inorganic substances (NO3−, Fe(III), HA, Cl−, Br−, HCO3−, SO42−), commonly present in natural water, inhibited the degradation by absorbing light. In all experiments, kinetics followed pseudo-first-order reaction with r2 greater than 0.98. The structures of the photolytic degradation products were tentatively identified, and degradation photoproducts were proposed. The hydroxylation of the aromatic ring and the amino group's dealkylation were two major photoproduct formation mechanisms. Calculated thermochemical quantities are in agreement with the experimentally observed stability of different photoproducts. Reactive sites in metoclopramide were studied with conceptual density functional theory and regions most susceptible to •OH attack were characterized. Metoclopramide and its degradation products were neither genotoxic for bacteria Salmonella typhimurium in the SOS/umuC assay nor acutely toxic for bacteria Vibrio fischeri.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
HRZZ-IP-2014-09-2353 - Sudbina farmaceutika u okolišu i tijekom naprednih postupaka obrade voda (PharmaFate) (Babić, Sandra, HRZZ - 2014-09) ( POIROT)

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

Poveznice na cjeloviti tekst rada:

doi www.sciencedirect.com dx.doi.org

Citiraj ovu publikaciju:

Dabić, Dario; Hanževački, Marko; Škorić, Irena; Žegura, Bojana; Ivanković, Klaudija; Biošić, Martina; Tolić, Kristina; Babić, Sandra
Photodegradation, toxicity and density functional theory study of pharmaceutical metoclopramide and its photoproducts // Science of the total environment, 807 (2022), 150694, 10 doi:10.1016/j.scitotenv.2021.150694 (međunarodna recenzija, članak, znanstveni)
Dabić, D., Hanževački, M., Škorić, I., Žegura, B., Ivanković, K., Biošić, M., Tolić, K. & Babić, S. (2022) Photodegradation, toxicity and density functional theory study of pharmaceutical metoclopramide and its photoproducts. Science of the total environment, 807, 150694, 10 doi:10.1016/j.scitotenv.2021.150694.
@article{article, author = {Dabi\'{c}, Dario and Han\v{z}eva\v{c}ki, Marko and \v{S}kori\'{c}, Irena and \v{Z}egura, Bojana and Ivankovi\'{c}, Klaudija and Bio\v{s}i\'{c}, Martina and Toli\'{c}, Kristina and Babi\'{c}, Sandra}, year = {2022}, pages = {10}, DOI = {10.1016/j.scitotenv.2021.150694}, chapter = {150694}, keywords = {photolysis, quantum yield, degradation products, density functional theory, toxicity}, journal = {Science of the total environment}, doi = {10.1016/j.scitotenv.2021.150694}, volume = {807}, issn = {0048-9697}, title = {Photodegradation, toxicity and density functional theory study of pharmaceutical metoclopramide and its photoproducts}, keyword = {photolysis, quantum yield, degradation products, density functional theory, toxicity}, chapternumber = {150694} }
@article{article, author = {Dabi\'{c}, Dario and Han\v{z}eva\v{c}ki, Marko and \v{S}kori\'{c}, Irena and \v{Z}egura, Bojana and Ivankovi\'{c}, Klaudija and Bio\v{s}i\'{c}, Martina and Toli\'{c}, Kristina and Babi\'{c}, Sandra}, year = {2022}, pages = {10}, DOI = {10.1016/j.scitotenv.2021.150694}, chapter = {150694}, keywords = {photolysis, quantum yield, degradation products, density functional theory, toxicity}, journal = {Science of the total environment}, doi = {10.1016/j.scitotenv.2021.150694}, volume = {807}, issn = {0048-9697}, title = {Photodegradation, toxicity and density functional theory study of pharmaceutical metoclopramide and its photoproducts}, keyword = {photolysis, quantum yield, degradation products, density functional theory, toxicity}, chapternumber = {150694} }

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


Uključenost u ostale bibliografske baze podataka::


  • CA Search (Chemical Abstracts)


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