Document Detail


Ecotoxicity quantitative structure-activity relationships for alcohol ethoxylate mixtures based on substance-specific toxicity predictions.
MedLine Citation:
PMID:  16256196     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
Traditionally, ecotoxicity quantitative structure-activity relationships (QSARs) for alcohol ethoxylate (AE) surfactants have been developed by assigning the measured ecotoxicity for commercial products to the average structures (alkyl chain length and ethoxylate chain length) of these materials. Acute Daphnia magna toxicity tests for binary mixtures indicate that mixtures are more toxic than the individual AE substances corresponding with their average structures (due to the nonlinear relation of toxicity with structure). Consequently, the ecotoxicity value (expressed as effects concentration) attributed to the average structures that are used to develop the existing QSARs is expected to be too low. A new QSAR technique for complex substances, which interprets the mixture toxicity with regard to the "ethoxymers" distribution (i.e., the individual AE components) rather than the average structure, was developed. This new technique was then applied to develop new AE ecotoxicity QSARs for invertebrates, fish, and mesocosms. Despite the higher complexity, the fit and accuracy of the new QSARs are at least as good as those for the existing QSARs based on the same data set. As expected from typical ethoxymer distributions of commercial AEs, the new QSAR generally predicts less toxicity than the QSARs based on average structure.
Authors:
G M Boeije; M L Cano; S J Marshall; S E Belanger; R Van Compernolle; P B Dorn; H Gümbel; R Toy; T Wind
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Publication Detail:
Type:  Journal Article     Date:  2005-10-26
Journal Detail:
Title:  Ecotoxicology and environmental safety     Volume:  64     ISSN:  0147-6513     ISO Abbreviation:  Ecotoxicol. Environ. Saf.     Publication Date:  2006 May 
Date Detail:
Created Date:  2006-04-25     Completed Date:  2006-10-16     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  7805381     Medline TA:  Ecotoxicol Environ Saf     Country:  United States    
Other Details:
Languages:  eng     Pagination:  75-84     Citation Subset:  IM    
Affiliation:
Procter & Gamble, Brussels, Belgium. boeije.g@pg.com
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MeSH Terms
Descriptor/Qualifier:
Alcohols / toxicity*
Algorithms
Animals
Chromatography, High Pressure Liquid
Daphnia
Environmental Pollution / analysis*
Fishes
Models, Statistical
Quantitative Structure-Activity Relationship
Surface-Active Agents / toxicity*
Water Pollutants, Chemical / toxicity*
Chemical
Reg. No./Substance:
0/Alcohols; 0/Surface-Active Agents; 0/Water Pollutants, Chemical

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


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