| Validation of a QSAR model for acute toxicity. | |
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MedLine Citation:
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PMID: 16644555 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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In the present study, a quantitative structure--activity relationship (QSAR) model has been developed for predicting acute toxicity to the fathead minnow (Pimephales promelas), the aim being to demonstrate how statistical validation and domain definition are both required to establish model validity and to provide reliable predictions. A dataset of 408 heterogeneous chemicals was modelled by a diverse set of theoretical molecular descriptors by using multivariate linear regression (MLR) and Genetic Algorithm-Variable Subset Selection (GA-VSS). This QSAR model was developed to generate reliable predictions of toxicity for organic chemicals not yet tested, so particular emphasis was given to statistical validity and applicability domain. External validation was performed by using OECD Screening Information Data Set (SIDS) data for 177 High Production Volume (HPV) chemicals, and a good predictivity was obtained (=72.1). The model was evaluated according to the OECD principles for QSAR validation, and compliance with all five principles was established. The model could therefore be useful for the regulatory assessment of chemicals. For example, it could be used to fill data gaps within its chemical domain and contribute to the prioritization of chemicals for aquatic toxicity testing. |
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Authors:
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M Pavan; T I Netzeva; A P Worth |
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Publication Detail:
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Type: Evaluation Studies; Journal Article; Research Support, Non-U.S. Gov't |
Journal Detail:
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Title: SAR and QSAR in environmental research Volume: 17 ISSN: 1062-936X ISO Abbreviation: SAR QSAR Environ Res Publication Date: 2006 Apr |
Date Detail:
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Created Date: 2006-04-28 Completed Date: 2006-07-18 Revised Date: 2006-11-15 |
Medline Journal Info:
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Nlm Unique ID: 9440156 Medline TA: SAR QSAR Environ Res Country: England |
Other Details:
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Languages: eng Pagination: 147-71 Citation Subset: IM |
Affiliation:
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European Chemicals Bureau, Institute for Health and Consumer Protection, Joint Research Centre, European Commission, Via E. Fermil, 21020 Ispra (VA), Italy. manuela.pavan@jrc.it |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Acute Toxicity Tests Animals Cyprinidae* Hydrophobicity Lethal Dose 50 Models, Biological* Molecular Conformation Organic Chemicals / chemistry, toxicity* Quantitative Structure-Activity Relationship* Reproducibility of Results Water Pollutants, Chemical / toxicity* |
| Chemical | |
Reg. No./Substance:
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0/Organic Chemicals; 0/Water Pollutants, Chemical |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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