Computational-experimental approach in environmental nanotoxicology : tannic acid, graphene-oxide and atrazine molecular interactions and mixture toxicity

Detalhes bibliográficos
Ano de defesa: 2024
Autor(a) principal: Petry, Romana
Orientador(a): Fazzio, Adalberto
Banca de defesa: Não Informado pela instituição
Tipo de documento: Tese
Tipo de acesso: Acesso aberto
Idioma: eng
Instituição de defesa: Universidade Federal do ABC
Programa de Pós-Graduação: Programa de Pós-Graduação em Nanociências e Materiais Avançados
Departamento: Não Informado pela instituição
País: Não Informado pela instituição
Link de acesso: http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=127593&midiaext=81620
Resumo: Fundação de Amparo a Pesquisa do Estado de São Paulo
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spelling info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesisComputational-experimental approach in environmental nanotoxicology : tannic acid, graphene-oxide and atrazine molecular interactions and mixture toxicity2024-07-18Fazzio, AdalbertoPetry, RomanaUniversidade Federal do ABCPrograma de Pós-Graduação em Nanociências e Materiais AvançadosUFABCengÓXIDO DE GRAFENOATRAZINATOXICIDADE DE MISTURASINTERAÇÕES MOLECULARESSIMULAÇÕES COMPUTACIONAISGRAPHENE OXIDETANNIC ACIDATRAZINEMIXTURE TOXICITYECOTOXICITYMOLECULAR INTERACTIONSCOMPUTATIONAL SIMULATIONSPROGRAMA DE PÓS-GRADUAÇÃO EM NANOCIÊNCIAS E MATERIAIS AVANÇADOS - UFABCFundação de Amparo a Pesquisa do Estado de São PauloCoordenação de Aperfeiçoamento de Pessoal de Nivel SuperiorThere is a growing concern of the scientific community and regulatory agencies on the potential impacts of nanomaterials on human and environmental health, especially due to the expansion of nanotechnology in industry. Several factors, such as modification of nanomaterials in the environment via dissolution processes, aggregation, formation of biomolecular coronas and interactions with other chemical compounds (e.g., organic and inorganic pollutants) are determinants on the toxicity of nanomaterials. In this context, the main objective of this thesis was to develop an innovative approach integrating theoretical and experimental methodologies to understand the interactions between graphene oxide (GO) and organic pollutants commonly encountered in the environment; and the impacts of such interactions on the ecotoxicity of the nanomaterial considering co-exposure scenarios (joint toxicity). Thus, using computational approaches, such as Density Functional Theory, Molecular Dynamics, and Coarse-grained, we studied the interactions between GO, natural organic matter (i.e., tannic acid) and organic pollutants (i.e., atrazine) on the atomic and molecular scale. Together with the knowledge obtained by the computational simulations, we performed the biological experiments with the model organisms C. elegans and Danio rerio. By considering the feedback between both approaches, we advanced to understand the mechanisms involved in the nanoecotoxicity of GO in the environment regarding co-exposure scenarios with classical pollutants. The results of this thesis will support the risk assessment studies on nanomaterials, as well as the future applications of GO in environmental nanotechnology.http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=127593&midiaext=81620application/pdfreponame:Repositório Institucional da UFABCinstname:Universidade Federal do ABC (UFABC)instacron:UFABCinfo:eu-repo/semantics/openAccess2025-04-04T16:55:57Zoai:BDTD:127593Repositório InstitucionalPUBhttp://www.biblioteca.ufabc.edu.br/oai/oai.phpopendoar:2025-04-04T23:55:29.230687Repositório Institucional da UFABC - Universidade Federal do ABC (UFABC)false
dc.title.pt.fl_str_mv Computational-experimental approach in environmental nanotoxicology : tannic acid, graphene-oxide and atrazine molecular interactions and mixture toxicity
title Computational-experimental approach in environmental nanotoxicology : tannic acid, graphene-oxide and atrazine molecular interactions and mixture toxicity
spellingShingle Computational-experimental approach in environmental nanotoxicology : tannic acid, graphene-oxide and atrazine molecular interactions and mixture toxicity
Petry, Romana
title_short Computational-experimental approach in environmental nanotoxicology : tannic acid, graphene-oxide and atrazine molecular interactions and mixture toxicity
title_full Computational-experimental approach in environmental nanotoxicology : tannic acid, graphene-oxide and atrazine molecular interactions and mixture toxicity
title_fullStr Computational-experimental approach in environmental nanotoxicology : tannic acid, graphene-oxide and atrazine molecular interactions and mixture toxicity
title_full_unstemmed Computational-experimental approach in environmental nanotoxicology : tannic acid, graphene-oxide and atrazine molecular interactions and mixture toxicity
title_sort Computational-experimental approach in environmental nanotoxicology : tannic acid, graphene-oxide and atrazine molecular interactions and mixture toxicity
author Petry, Romana
author_facet Petry, Romana
author_role author
dc.contributor.advisor1.fl_str_mv Fazzio, Adalberto
dc.contributor.author.fl_str_mv Petry, Romana
contributor_str_mv Fazzio, Adalberto
description Fundação de Amparo a Pesquisa do Estado de São Paulo
publishDate 2024
dc.date.issued.fl_str_mv 2024-07-18
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/doctoralThesis
format doctoralThesis
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=127593&midiaext=81620
url http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=127593&midiaext=81620
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Universidade Federal do ABC
dc.publisher.program.fl_str_mv Programa de Pós-Graduação em Nanociências e Materiais Avançados
dc.publisher.initials.fl_str_mv UFABC
publisher.none.fl_str_mv Universidade Federal do ABC
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFABC
instname:Universidade Federal do ABC (UFABC)
instacron:UFABC
instname_str Universidade Federal do ABC (UFABC)
instacron_str UFABC
institution UFABC
reponame_str Repositório Institucional da UFABC
collection Repositório Institucional da UFABC
repository.name.fl_str_mv Repositório Institucional da UFABC - Universidade Federal do ABC (UFABC)
repository.mail.fl_str_mv
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