Abstract
In the framework of pesticide risk assessment, a fragment-based QSAR approach is presented to correlate LC 50-96 h acute toxicity to the rainbow trout (Oncorhynchus mykiss). While there are other fragment-based modeling routes, our approach exploits the possibility of prioritizing fragments' contributions to toxicity. On the assumption that one fragment might be mainly responsible for the molecular toxicity, we developed a three-stage modeling strategy to select the most important moieties and to establish their priorities at a molecular level. This strategy was tested on a heterogeneous dataset containing 282 pesticides, collected under the EU-funded project Demetra. Quantitative toxicity prediction yielded good results for the training set (R2 TR = 0.85) and the test set (R2 TS = 0.75). The advantages and limitations of the current priority strategy are examined.
Original language | English |
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Pages (from-to) | 1533-1539 |
Number of pages | 7 |
Journal | Chemical Research in Toxicology |
Volume | 19 |
Issue number | 11 |
DOIs | |
Publication status | Published - Nov 2006 |
ASJC Scopus subject areas
- Drug Discovery
- Organic Chemistry
- Chemistry(all)
- Toxicology
- Health, Toxicology and Mutagenesis