Journal ArticleDOI
Evaluation of the OECD QSAR Application Toolbox and Toxtree for estimating the mutagenicity of chemicals. Part 2. α-β unsaturated aliphatic aldehydes.
James Devillers,Enrico Mombelli +1 more
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TLDR
The aim of this study was to estimate the interest and limitations of a mechanistic SAR model for predicting the mutagenicity of α-β unsaturated aliphatic aldehydes and to verify its statistical validity.Abstract:
The OECD QSAR Application Toolbox versions 1.1.01 and 1.1.02 and Toxtree version 1.60, which were developed for facilitating the practical use of (Q)SAR approaches by regulators, include a mechanistic SAR model for predicting the mutagenicity of α-β unsaturated aliphatic aldehydes. The aim of this study was to estimate the interest and limitations of this model. First, the model was re-computed to check its transparency and to verify its statistical validity. Then, the model implemented in the two software tools was tested on 34 chemicals not previously used for its design and for which experimental mutagenic activity data were available in the literature. A critical analysis of the results was performed and the practical interest of the model was discussed.read more
Citations
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Journal ArticleDOI
Ethics of animal research in human disease remediation, its institutional teaching; and alternatives to animal experimentation
TL;DR: This treatise compactly cover the basics of animal research ethics, ethical reviewing and compliance guidelines for animal experimentation across the developed world, “the authors'” fundamentals of institutional animal research research ethics teaching, and emerging alternatives to animal research.
Book ChapterDOI
Methods for building QSARs.
TL;DR: The purpose of this chapter is to give a practical guide for the computation of SAR and QSAR models, point out problems that may be encountered, and suggest ways of solving them.
Journal ArticleDOI
Prediction of acute mammalian toxicity using QSAR methods: a case study of sulfur mustard and its breakdown products.
TL;DR: The QSAR analysis shows that the breakdown products of Sulfur Mustard are predicted to be less toxic than the parent compound as well as other known breakdown products that have known toxicities.
Journal ArticleDOI
Evaluation of the OECD (Q)SAR Application Toolbox and Toxtree for predicting and profiling the carcinogenic potential of chemicals
Enrico Mombelli,James Devillers +1 more
TL;DR: Overall, the findings confirm the performance of the system of structural alerts while suggesting that the sensitivity of QSAR8, as implemented in the two tools, is lower than what was previously reported.
Journal ArticleDOI
Structural alerts for estimating the carcinogenicity of pesticides and biocides
TL;DR: In order to gain insight into the applicability of the Benigni and Bossa list of structural alerts to the detection of potential carcinogens, about 200 pesticides and biocides showing a high structural diversity were screened.
References
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Chemistry and biochemistry of 4-hydroxynonenal, malonaldehyde and related aldehydes.
TL;DR: This review provides a comprehensive summary on the chemical properties of 4-hydroxyalkenals and malonaldehyde, the mechanisms of their formation and their occurrence in biological systems and methods for their determination, as well as the many types of biological activities described so far.
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Learning from Imbalanced Data
Haibo He,E.A. Garcia +1 more
TL;DR: A critical review of the nature of the problem, the state-of-the-art technologies, and the current assessment metrics used to evaluate learning performance under the imbalanced learning scenario is provided.
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The class imbalance problem: A systematic study
Nathalie Japkowicz,Shaju Stephen +1 more
TL;DR: The assumption that the class imbalance problem does not only affect decision tree systems but also affects other classification systems such as Neural Networks and Support Vector Machines is investigated.
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Multivariate Analysis: Methods and Applications
TL;DR: Several aspects of multivariate analysis can be found in this paper, e.g., principal components analysis, factor analysis, multiple discriminant analysis, Linear Structural Relations (LISREL), Latent Structure Analysis.
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Prior Probabilities
TL;DR: It is shown that in many problems, including some of the most important in practice, this ambiguity can be removed by applying methods of group theoretical reasoning which have long been used in theoretical physics.
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