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Previous issue date: 2014-03-17 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES / Repetitive exposure to a chemical agent can induce an immune reaction in inherently susceptible individuals that leads to skin sensitization. Although many chemicals have been reported as skin sensitizers, there have been very few reports analyzing the relationships between their molecular structure and the sensitization potential including the connection to skin permeability, which is widely considered to be mechanistically implicated in sensitization. In this study, we have compiled, curated, and integrated the largest publicly available datasets related to chemically-induced skin sensitization and skin permeability. Unexpectedly, no correlation between sensitization and permeability has been found. Predictive QSAR models have been developed and validated for both skin sensitization and skin permeability using a standardized workflow fully compliant with the OECD guidelines. The classification accuracies of QSAR models discriminating sensitizers from non-sensitizers were 0.68-0.88 when evaluated on several external validation sets. When compared to the predictions generated by the OECD QSAR Toolbox skin sensitization module, our models had significantly higher prediction accuracy for the same sets of external compounds as evaluated by Positive Predicted Rate and Negative Predicted Rate as well as Correct Classification Rate. We have also developed QSAR models of skin permeability measured quantitatively. Cross-species correlation between human and rodent permeability data was found to be low (r²=0.44); thus, skin permeability models were developed using human data only and their external accuracy was q²ext = 0.87 (for 62% of external compounds found within the model applicability domain). Skin sensitization models have been employed to identify putative chemical hazards in the Scorecard database of possible skin or sense organ toxicants that should be regarded as primary candidates for the experimental validation. / A exposição repetida a agentes químicos pode induzir a sensibilização da pele em indivíduos inerentemente suscetíveis e desencadear uma resposta imunológica exacerbada. Apesar de muitos compostos químicos estarem implicados na sensibilização da pele, existem poucos estudos analisando as relações entre a estrutura molecular e o potencial sensibilizador desses compostos, incluindo a conexão com a permeabilidade pela pele, a qual é referida como sendo primordial para o processo de sensibilização. Neste estudo foram compilados, integrados e preparados os maiores conjuntos de dados disponíveis publicamente relacionados tanto com a sensibilização da pele quanto à permeabilidade. Inesperadamente, não se encontrou correlação entre essas duas propriedades. Modelos de QSAR robustos e preditivos foram gerados e validados para ambas as propriedades usando um fluxo de trabalho totalmente complacente com as recomendações da OECD. As taxas de acerto dos modelos discriminaram estruturas sensibilizadoras de não sensibilizadoras com uma taxa de 0,68-0,88 de sucesso, quando avaliadas em vários conjuntos de validação externa. Quando comparados com o módulo de sensibilização da pele implementado na ferramenta QSAR Toolbox da OECD, os modelos tiveram baixa cobertura do espaço químico, mas precisão preditiva mais elevada para os mesmos conjuntos de compostos externos avaliados pelo valor de preditividade positiva e valor de preditividade negativa assim como pela acurácia balanceada. O coeficiente de correlação cruzada entre os dados de permeabilidade da pele humana e de roedores apresentou-se baixo (r²=0,44); assim, apenas o conjunto de dados de pele humana foi considerado para geração de modelos de permeabilidade, que apresentaram precisão externa de q²ext = 0,87 (para 62% dos compostos dentro do domínio de aplicabilidade). Modelos de sensibilização da pele foram empregados para identificação de toxicantes putativos no banco de dados de possíveis agentes toxicantes da Scorecard que podem ser considerados como candidatos para validação experimental.
| Identifer | oai:union.ndltd.org:IBICT/oai:repositorio.bc.ufg.br:tde/3028 |
| Date | 17 March 2014 |
| Creators | Alves, Vinícius de Medeiros |
| Contributors | Andrade, Carolina Horta, Andrade, Carolina Horta, Ferreira, Elizabeth Igne, Camargo, Ademir J. |
| Publisher | Universidade Federal de Goiás, Programa de Pós-graduação em Ciências Farmacêuticas (FF), UFG, Brasil, Faculdade Farmácia - FF (RG) |
| Source Sets | IBICT Brazilian ETDs |
| Language | Portuguese |
| Detected Language | Portuguese |
| Type | info:eu-repo/semantics/publishedVersion, info:eu-repo/semantics/masterThesis |
| Format | application/pdf |
| Source | reponame:Biblioteca Digital de Teses e Dissertações da UFG, instname:Universidade Federal de Goiás, instacron:UFG |
| Rights | http://creativecommons.org/licenses/by-nc-nd/4.0/, info:eu-repo/semantics/openAccess |
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