QSAR models to predict mutagenicity of acrylates, methacrylates and , α,β-unsaturated carbonyl compounds

• Tipo: Artigo em Revista Científica Internacional
• Data: 2010

Autores

Alfonso Pérez-Garrido (Autor) Outra; Aliuska Morales Helguera (Autor) Outra; Francisco Girón Rodríguez (Autor) Outra; M. Natalia D. S. Cordeiro (Autor) FCUP

Revista

Título: Dental Materials

Vol. 26 Nº 5

Páginas: 397-415

ISSN: 0109-5641

Editora: Elsevier

Indexação

Scopus

Classificação Científica

FOS: Ciências da engenharia e tecnologias > Engenharia química

Outras Informações

Abstract (EN): Objective. The purpose of this study is to develop a quantitative structure–activity relationship (QSAR) model that can distinguish mutagenic from non-mutagenic species with ,-unsaturated carbonyl moiety using two endpoints for this activity – Ames test and mammalian cell genemutation test – and also to gather information about the molecular features that most contribute to eliminate the mutagenic effects of these chemicals. Methods. Two data setswere used for modeling the twomutagenicity endpoints: (1) Ames test and (2) mammalian cellsmutagenesis. The first one comprised 220 molecules, while the second one 48 substances, ranging from acrylates, methacrylates to ,-unsaturated carbonyl compounds. The QSAR models were developed by applying linear discriminant analysis (LDA) along with different sets of descriptors computed using the DRAGON software. Results. For both endpoints, there was a concordance of 89% in the prediction and 97% confidentiality by combining the three models for the Ames test mutagenicity. We have also identified several structural alerts to assist the design of new monomers. Significance. These individual models and especially their combination are attractive from the point of view of molecular modeling and could be used for the prediction and design of new monomers that do not pose a human health risk.

Idioma: Inglês

Tipo (Avaliação Docente): Científica