Document Detail

A comparison of DEMETRA individual QSARs with an index for evaluation of uncertainty.
MedLine Citation:
PMID:  18384837     Owner:  NLM     Status:  MEDLINE    
Quantitative structure-activity relationships (QSARs) urgently need to be applied in regulatory programs. Many QSAR models can predict the effect of a wide range of substances to different endpoints, particularly in the case of ecotoxicity, but it is difficult to choose the most appropriate model on the basis of the requirements of the application. During the EC-funded project DEMETRA ( a huge number of QSAR models have been developed for the prediction of different ecotoxicological endpoints. DEMETRA individual models on rainbow trout LC50 after 96 h, water flea LC50 after 48 h and honey bee LD50 after 48 h have been used as a QSAR database to test the advantages of a new index for evaluating model uncertainty. This index takes into consideration the number of outliers (weighted on the total number of compounds) and their root mean square error. Application on the DEMETRA QSAR database indicated that the index can identify the models with the best performance with regard to outliers, and can be used, together with other classical statistical measures (e.g., the squared correlation coefficient), to support the evaluation of QSAR models.
Chiara Porcelli; Alessandra Roncaglioni; Antonio Chana; Emilio Benfenati
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Publication Detail:
Type:  Comparative Study; Journal Article; Research Support, Non-U.S. Gov't     Date:  2008-04-01
Journal Detail:
Title:  Chemosphere     Volume:  71     ISSN:  0045-6535     ISO Abbreviation:  Chemosphere     Publication Date:  2008 May 
Date Detail:
Created Date:  2008-04-21     Completed Date:  2008-09-09     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0320657     Medline TA:  Chemosphere     Country:  England    
Other Details:
Languages:  eng     Pagination:  1845-52     Citation Subset:  IM    
Istituto di ricerche farmacologiche Mario Negri, Via La Masa 19, 20156 Milan, Italy.
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MeSH Terms
Databases, Factual
Environmental Pollutants / chemistry,  toxicity*
Lethal Dose 50
Models, Biological*
Oncorhynchus mykiss
Quantitative Structure-Activity Relationship*
Reg. No./Substance:
0/Environmental Pollutants

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

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