Document Detail

Development of QSAR-based two-stage prediction model for estimating mixture toxicity.
MedLine Citation:
PMID:  23941683     Owner:  NLM     Status:  Publisher    
Conventionally, concentration addition (CA) and independent action (IA) models based on additive toxicity are often used to estimate the mixture toxicity of similarly- and dissimilarly-acting chemicals, respectively. A two-stage prediction (TSP) model has been developed as an integrated addition model that can perform the CA and IA calculations stage by stage. However, the use of the conventional TSP model is limited if the mode of toxic action (MoA) for every mixture component is not readily known. The aim of this study was to develop and evaluate a quantitative structure-activity relationship-based TSP (QSAR-TSP) model for estimating mixture toxicity in the absence of knowledge on the MoAs of the constituents. For this purpose, different clustering methods of mixture constituents using computerized analysis based on the structural similarity between chemicals were applied as a part of the predictions of mixture toxicity. The relative importance of molecular descriptors was additionally determined by Random Forest analysis. This study highlights the prediction power of the QSAR-TSP model and its potential to overcome the limitations of the conventional TSP model, and how clustering methods of mixture components that employ chemical structural information to categorize might be applied to predict mixture toxicity effectively.
J Kim; S Kim; G E Schaumann
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-8-13
Journal Detail:
Title:  SAR and QSAR in environmental research     Volume:  -     ISSN:  1029-046X     ISO Abbreviation:  SAR QSAR Environ Res     Publication Date:  2013 Aug 
Date Detail:
Created Date:  2013-8-14     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9440156     Medline TA:  SAR QSAR Environ Res     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
a Institute of Environmental Sciences , University of Koblenz-Landau , Landau , Germany.
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