Use of in silico testing to determine chemical hazards and risks to the environment
Autor(a) principal: | |
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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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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 |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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