Use of in silico testing to determine chemical hazards and risks to the environment

Detalhes bibliográficos
Autor(a) principal: Pinto, Sofia Gonçalves Ferreira
Data de Publicação: 2023
Tipo de documento: Dissertação
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10773/39307
Resumo: The internship was based on the use of mathematical models used to predict the physico-chemical, biological and environmental fate of compounds and toxicological properties based on knowledge of the chemical structure of substances. These models can be qualitative (SAR) and quantitative (QSAR). These were obtained through three software’s: Vega, Toolbox and EPI Suite. The data obtained was then used to evaluate the substances and products into PBT, PMT and classify according with CLP. In total, five different products were evaluated, two essential oils and three liquid soaps with different fragrances and colorants. Of these products, lavender essential oil has been classified as PBT and PMT and as acute toxic category 1 and chronic toxic category 2 with respect to CLP. Sweet orange essential oil was classified as PBT and as acute toxic category 1 and chronic toxic category 2. The liquid soaps, however, do not meet the requirements for any type of classification.
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spelling Use of in silico testing to determine chemical hazards and risks to the environmentChemical structureAnaloguesIn silico(Q)SARsEnvironmentREACHCLPThe internship was based on the use of mathematical models used to predict the physico-chemical, biological and environmental fate of compounds and toxicological properties based on knowledge of the chemical structure of substances. These models can be qualitative (SAR) and quantitative (QSAR). These were obtained through three software’s: Vega, Toolbox and EPI Suite. The data obtained was then used to evaluate the substances and products into PBT, PMT and classify according with CLP. In total, five different products were evaluated, two essential oils and three liquid soaps with different fragrances and colorants. Of these products, lavender essential oil has been classified as PBT and PMT and as acute toxic category 1 and chronic toxic category 2 with respect to CLP. Sweet orange essential oil was classified as PBT and as acute toxic category 1 and chronic toxic category 2. The liquid soaps, however, do not meet the requirements for any type of classification.O estágio foi baseado na utilização de modelos matemáticos para previsão de propriedades físico-químicas, biológicas e de destino ambiental dos compostos e toxicológicas a partir do conhecimento da estrutura químicas das substâncias. Estes modelos podem ser qualitativos (SAR) e quantitativos (QSAR). Estes foram obtidos através de três softwares: Vega, Toolbox e EPI Suite. Os dados obtidos foram depois usados para avaliar as substâncias e produtos em PBT, PMT e classificar de acordo com o CLP. No total foram avaliados cinco produtos distintos, dois óleos essenciais e três sabonetes líquidos com diferentes fragrâncias e corantes. Desses produtos, o óleo essencial de lavanda foi classificado como PBT e PMT e como tóxico agudo categoria 1 e tóxico crónico categoria 2 no que diz respeito ao CLP. O óleo essencial de laranja doce foi classificado como PBT e como tóxico agudo categoria 1 e tóxico crónico categoria 2. Já os três sabonetes líquidos não cumprem os requisitos para nenhuma classificação.2025-07-24T00:00:00Z2023-07-12T00:00:00Z2023-07-12info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisapplication/pdfhttp://hdl.handle.net/10773/39307engPinto, Sofia Gonçalves Ferreirainfo:eu-repo/semantics/embargoedAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-02-22T12:16:49Zoai:ria.ua.pt:10773/39307Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:09:32.082659Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Use of in silico testing to determine chemical hazards and risks to the environment
title Use of in silico testing to determine chemical hazards and risks to the environment
spellingShingle Use of in silico testing to determine chemical hazards and risks to the environment
Pinto, Sofia Gonçalves Ferreira
Chemical structure
Analogues
In silico
(Q)SARs
Environment
REACH
CLP
title_short Use of in silico testing to determine chemical hazards and risks to the environment
title_full Use of in silico testing to determine chemical hazards and risks to the environment
title_fullStr Use of in silico testing to determine chemical hazards and risks to the environment
title_full_unstemmed Use of in silico testing to determine chemical hazards and risks to the environment
title_sort Use of in silico testing to determine chemical hazards and risks to the environment
author Pinto, Sofia Gonçalves Ferreira
author_facet Pinto, Sofia Gonçalves Ferreira
author_role author
dc.contributor.author.fl_str_mv Pinto, Sofia Gonçalves Ferreira
dc.subject.por.fl_str_mv Chemical structure
Analogues
In silico
(Q)SARs
Environment
REACH
CLP
topic Chemical structure
Analogues
In silico
(Q)SARs
Environment
REACH
CLP
description The internship was based on the use of mathematical models used to predict the physico-chemical, biological and environmental fate of compounds and toxicological properties based on knowledge of the chemical structure of substances. These models can be qualitative (SAR) and quantitative (QSAR). These were obtained through three software’s: Vega, Toolbox and EPI Suite. The data obtained was then used to evaluate the substances and products into PBT, PMT and classify according with CLP. In total, five different products were evaluated, two essential oils and three liquid soaps with different fragrances and colorants. Of these products, lavender essential oil has been classified as PBT and PMT and as acute toxic category 1 and chronic toxic category 2 with respect to CLP. Sweet orange essential oil was classified as PBT and as acute toxic category 1 and chronic toxic category 2. The liquid soaps, however, do not meet the requirements for any type of classification.
publishDate 2023
dc.date.none.fl_str_mv 2023-07-12T00:00:00Z
2023-07-12
2025-07-24T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/masterThesis
format masterThesis
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10773/39307
url http://hdl.handle.net/10773/39307
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/embargoedAccess
eu_rights_str_mv embargoedAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
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