ESI-MS, UV-Vis, and theoretical investigation of Fe3+-amoxicillin complexation during coagulation

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dc.creatorThaís Helena de Oliveira Norte
dc.creatorRafaela Brito Portela Marcelino
dc.creatorRenata Pereira Lopes Moreira
dc.creatorIldefonso Binatti
dc.creatorMaria Clara Vieira Martins Starling
dc.creatorCamila Costa de Amorim Amaral
dc.creatorEufrasia de Sousa Pereira
dc.creatorWillian Ricardo Rocha
dc.creatorRochel Montero Lago
dc.date.accessioned2023-02-23T17:22:08Z
dc.date.accessioned2025-09-09T01:31:25Z
dc.date.available2023-02-23T17:22:08Z
dc.date.issued2018-03
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipOutra Agência
dc.identifier.doihttps://doi.org/10.1061/(ASCE)EE.1943-7870.0001314
dc.identifier.issn1943-7870
dc.identifier.urihttps://hdl.handle.net/1843/50326
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.rightsAcesso Restrito
dc.subjectFísico-química
dc.subjectAntibióticos
dc.subjectAntibióticos beta-lactâmicos
dc.subjectÍons de ferro
dc.subjectFuncionais de densidade
dc.subjectEspectrometria de massa
dc.subjectEspectroscopia de ultravioleta
dc.subjectEspectroscopia visível
dc.subject.otherAntibiotic
dc.subject.otherAmoxicillin
dc.subject.otherFe3+ complexation
dc.subject.otherUV-vis absorbance
dc.subject.otherElectrospray ionization mass spectrometry (ESI-MS)
dc.subject.otherDFT calculations
dc.titleESI-MS, UV-Vis, and theoretical investigation of Fe3+-amoxicillin complexation during coagulation
dc.typeArtigo de periódico
local.citation.issue3
local.citation.volume144
local.description.resumoIn this work, the complexation of the hazardous β-lactamic antibiotic amoxicillin (AMX) with Fe³+ ions during coagulation was investigated. New bands in the ultraviolet-visible (UV-vis) spectra suggested that AMX molecules bind to Fe³+aq and also displace ligands from a stable Fe thiocyanate complex. Electrospray ionization mass spectrometry (ESI-MS) showed strong signals at m/z=784 and 816, corresponding to the [Fe+(2AMX−2H)]+ and [Fe+(2AMX−2H)+CH3OH]+ species, respectively, also indicating the complexation of Fe³+ with AMX molecules. Density functional theory (DFT) calculations showed that among the different coordination modes of AMX to Fe³+, complexation via the carboxylate group is more stable and less sterically hindered. These results suggest that during coagulation, the Fe³+-AMX complexation-form stable intermediates are probably bound/trapped in the iron hydroxide precipitate. As a result of this process, significant amounts of AMX (approximately 69%) can be removed from aqueous solution. Experiments with heavily contaminated pharmaceutical industrial wastewaters showed very promising results with a strong decrease in AMX, TOC, and acute toxicity.
local.identifier.orcidhttps://orcid.org/0000-0003-2849-0155
local.identifier.orcidhttps://orcid.org/0000-0003-1049-8300
local.identifier.orcidhttps://orcid.org/0000-0002-0454-0026
local.identifier.orcidhttps://orcid.org/0000-0002-1942-7173
local.identifier.orcidhttps://orcid.org/0000-0001-6132-0866
local.identifier.orcidhttps://orcid.org/0000-0001-7543-5859
local.identifier.orcidhttps://orcid.org/0000-0002-0025-2158
local.identifier.orcidhttps://orcid.org/0000-0002-7145-6342
local.publisher.countryBrasil
local.publisher.departmentENG - DEPARTAMENTO DE ENGENHARIA SANITÁRIA E AMBIENTAL
local.publisher.departmentICX - DEPARTAMENTO DE QUÍMICA
local.publisher.initialsUFMG
local.url.externahttps://ascelibrary.org/doi/10.1061/%28ASCE%29EE.1943-7870.0001314

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