Comparative quantitative structure-activity-activity relationships for toxicity to Tetrahymena pyriformis and Pimephales prometas

Iiris Kahn, Uko Maran, Emilio Benfenati, Tatiana I. Netzeva, T. Wayne Schultz, Mark T D Cronin

Research output: Contribution to journalArticlepeer-review

Abstract

An approach for predicting acute aquatic toxicity, in the form of a quantitative structure-activity-activity relationship (QSAAR), is described. This study assessed relative toxic effects to a fish, Pimephales prometas, and a ciliate, Tetrahymena pyriformis, and attempted to form relationships between them. A good agreement between toxic potencies (R2 = 0.754) was found for a chemically diverse dataset of 364 compounds, when using toxicity to the ciliate as a surrogate to that for fish. This relationship was extended by adding three theoretical structural descriptors of the molecules. The inclusion of these descriptors improved the relationship further (R2 = 0.824). The structural features that were found to improve the extrapolation between the toxicity to the two different species were related to the electron distribution of the carbon skeleton of the toxicant, its hydrogen-bonding ability, and its relative nitrogen content. Such a QSAAR approach provides a potential tool for predicting the toxicities of chemicals for environmental risk assessment and thus for reducing animal tests.

Original languageEnglish
Pages (from-to)15-24
Number of pages10
JournalATLA Alternatives to Laboratory Animals
Volume35
Issue number1
Publication statusPublished - Mar 2007

Keywords

  • Aquatic toxicity
  • Pimephales promelas
  • QAAR
  • QSAAR
  • QSAR
  • Tetrahymena pyriformis
  • Theoretical molecular descriptors

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)
  • veterinary(all)

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