| Ranking of aquatic toxicity of esters modelled by QSAR. | |
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MedLine Citation:
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PMID: 15620749 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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Alternative methods like predictions based on Quantitative Structure-Activity Relationships (QSARs) are now accepted to fill data gaps and define priority lists for more expensive and time consuming assessments. A heterogeneous data set of 74 esters was studied for their aquatic toxicity, and available experimental toxicity data on algae, Daphnia and fish were used to develop statistically validated QSAR models, obtained using multiple linear regression (MLR) by the OLS (Ordinary Least Squares) method and GA-VSS (Variable Subset Selection by Genetic Algorithms) to predict missing values. An ESter Aquatic Toxicity INdex (ESATIN) was then obtained by combining, by PCA, experimental and predicted toxicity data, from which model outliers and esters highly influential due to their structure had been eliminated. Finally this integrated aquatic toxicity index, defined by the PC1 score, was modelled using only a few theoretical molecular descriptors. This last QSAR model, statistically validated for its predictive power, could be proposed as a preliminary evaluative method for screening/prioritising esters according to their integrated aquatic toxicity, just starting from their molecular structure. |
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Authors:
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Ester Papa; Francesca Battaini; Paola Gramatica |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't |
Journal Detail:
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Title: Chemosphere Volume: 58 ISSN: 0045-6535 ISO Abbreviation: Chemosphere Publication Date: 2005 Feb |
Date Detail:
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Created Date: 2004-12-28 Completed Date: 2005-03-22 Revised Date: 2006-11-15 |
Medline Journal Info:
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Nlm Unique ID: 0320657 Medline TA: Chemosphere Country: England |
Other Details:
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Languages: eng Pagination: 559-70 Citation Subset: IM |
Affiliation:
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Department of Structural and Functional Biology, QSAR and Environmental Chemistry Research Unit, University of Insubria, via Dunant 3, 21100 Varese, Italy. |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Esters
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chemistry,
toxicity Linear Models Models, Theoretical* Predictive Value of Tests Quantitative Structure-Activity Relationship Toxicity Tests / methods* Water Pollutants, Chemical / toxicity* |
| Chemical | |
Reg. No./Substance:
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0/Esters; 0/Water Pollutants, Chemical |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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