A topological sub-structural approach to the mutagenic activity in dental monomers. 2. Cycloaliphatic epoxides

• Published in: Polymer (Guilford) Vol. 45; no. 15; pp. 5353 - 5359
• Main Authors: González, Maykel Pérez, Dias, Luiz Carlos, Helguera, Aliuska Morales
• Format: Journal Article
• Language: English
• Published: Oxford Elsevier Ltd 12-07-2004; Elsevier
• Subjects: Applied sciences; Biological and medical sciences; Chemical mutagenesis; Cycloaliphatic epoxides; Exact sciences and technology; Medical sciences; Model compounds; Mutagenicity; Organic polymers; Physicochemistry of polymers; QSAR; Toxicology; QSAR; Cycloaliphatic epoxides; Mutagenicity; Biological properties; Toxicity; Theoretical study; Group contribution method; Mutagen; Modeling; Dental restoration; Cyclic ether polymer; Epoxide; Molecular model; Crosslinked polymer; Bicyclic compound; Biomaterial; Monomer
• ISSN: 0032-3861; 1873-2291
• DOI: 10.1016/j.polymer.2004.04.059

The topological sub-structural molecular design (TOPS-MODE) approach has been introduced for the study of mutagenic properties. The mutagenicity of 15 dental monomers was studied with this approach obtaining a good quantitative structure-toxicity model. For purposes of comparison, we employed seven different weights in the diagonal entries of the bond matrix in order to select the best TOPS-MODE model. In addition, our best model was compared with a model previously reported in the literature, and proved to be superior. Finally, the TOPS-MODE approach was used to derive the contribution of different fragments to the mutagenicity of all the compounds studied.