Top-priority fragment QSAR approach in predicting pesticide aquatic toxicity

Mose' Casalegno, Guido Sello, Emilio Benfenati

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)1533-1539
Number of pages7
JournalChemical Research in Toxicology
Volume19
Issue number11
DOIs
Publication statusPublished - Nov 2006

ASJC Scopus subject areas

  • Drug Discovery
  • Organic Chemistry
  • Chemistry(all)
  • Toxicology
  • Health, Toxicology and Mutagenesis

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