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Author(s): Alfonso Pérez-Garrido
Aliuska Morales Helguera
Gabriel Caravaca López
M. Natalia D. S. Cordeiro
Amalio Garrido Escudero
Title: A topological substructural molecular design approach for predicting mutagenesis end-points of α,β-unsaturated carbonyl compounds
Issue Date: 2010
Abstract: Chemically reactive, α, β-unsaturated carbonyl compounds are common environmental pollutants ableto produce a wide range of adverse effects, including, e.g. mutagenicity. This toxic property can oftenbe related to chemical structure, in particular to specific molecular substructures or fragments (alerts),which can then be used in specialized software or expert systems for predictive purposes. In the past,there have been many attempts to predict the mutagenicity of α, β-unsaturated carbonyl compoundsthrough quantitative structure activity relationships (QSAR) but considering only one exclusive endpoint:the Ames test. Besides, even though those studies give a comprehensive understanding of thephenomenon, they do not provide substructural information that could be useful forward improvingexpert systems based on structural alerts (SAs). This work reports an evaluation of classification modelsto probe the mutagenic activity of α, β-unsaturated carbonyl compounds over two endpoints - the Amesand mammalian cell gene mutation tests - based on linear discriminant analysis along with the topologicalSubstructure molecular design (TOPS-MODE) approach. The obtained results showed the betterability of the TOPS-MODE approach in flagging structural alerts for the mutagenicity of these compoundscompared to the expert system TOXTREE. Thus, the application of the present QSAR models can aid toxicologistsin risk assessment and in prioritizing testing, as well as in the improvement of expert systems,such as the TOXTREE software, where SAs are implemented.
Subject: Engenharia química
Chemical engineering
Scientific areas: Ciências da engenharia e tecnologias::Engenharia química
Engineering and technology::Chemical engineering
Document Type: Artigo em Revista Científica Internacional
Rights: restrictedAccess
Appears in Collections:FCUP - Artigo em Revista Científica Internacional

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