Document Detail

Validation of a QSAR model for acute toxicity.
MedLine Citation:
PMID:  16644555     Owner:  NLM     Status:  MEDLINE    
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.
M Pavan; T I Netzeva; A P Worth
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Publication Detail:
Type:  Evaluation Studies; Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  SAR and QSAR in environmental research     Volume:  17     ISSN:  1062-936X     ISO Abbreviation:  SAR QSAR Environ Res     Publication Date:  2006 Apr 
Date Detail:
Created Date:  2006-04-28     Completed Date:  2006-07-18     Revised Date:  2006-11-15    
Medline Journal Info:
Nlm Unique ID:  9440156     Medline TA:  SAR QSAR Environ Res     Country:  England    
Other Details:
Languages:  eng     Pagination:  147-71     Citation Subset:  IM    
European Chemicals Bureau, Institute for Health and Consumer Protection, Joint Research Centre, European Commission, Via E. Fermil, 21020 Ispra (VA), Italy.
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MeSH Terms
Acute Toxicity Tests
Lethal Dose 50
Models, Biological*
Molecular Conformation
Organic Chemicals / chemistry,  toxicity*
Quantitative Structure-Activity Relationship*
Reproducibility of Results
Water Pollutants, Chemical / toxicity*
Reg. No./Substance:
0/Organic Chemicals; 0/Water Pollutants, Chemical

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