QSAR models to predict mutagenicity of acrylates, methacrylates and alpha,beta-unsaturated carbonyl compounds

• Type: Article in International Scientific Journal
• Date: 2010

Authors

Alfonso Perez Garrido (Author) Other; Aliuska M Morales Helguera (Author) Other; Francisco G Giron Rodriguez (Author) Other; Natalia N D S Cordeiro (Author) FCUP

Journal

Title: Dental Materials

Vol. 26 No. 5

Pages: 397-415

ISSN: 0109-5641

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 19 Citations

Scopus - 26 Citations

Scientific classification

FOS: Engineering and technology > Materials engineering

Other information

Authenticus ID: P-003-6XV

DOI: 10.1016/j.dental.2009.11.158

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 alpha,beta-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 sets were used for modeling the two mutagenicity endpoints: ( 1) Ames test and ( 2) mammalian cells mutagenesis. The first one comprised 220 molecules, while the second one 48 substances, ranging from acrylates, methacrylates to alpha,beta-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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 19