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Quantitative structure-toxicity relationships and volume fraction analyses for selected esters

J S Jaworska1, R S Hunter, T W Schultz

  • 1Environmental Sciences Division, Oak Ridge National Laboratory, Tennessee 37831-6034, USA.

Archives of Environmental Contamination and Toxicology
|July 1, 1995
PubMed
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Ester toxicity differs between aquatic organisms. Fish toxicity is higher due to hydrolysis, unlike in ciliates where nonpolar narcosis dominates. This impacts chemical risk assessment.

Area of Science:

  • Environmental Toxicology
  • Ecotoxicology
  • Quantitative Structure-Activity Relationships (QSAR)

Background:

  • Esters are common environmental contaminants with varying toxicity.
  • Understanding ester toxicity mechanisms is crucial for ecological risk assessment.
  • Comparative toxicity studies in different organisms highlight species-specific responses.

Purpose of the Study:

  • To compare the acute toxicity of aliphatic and aromatic mono- and diesters in two eukaryotic organisms.
  • To elucidate the toxicological mechanisms of esters in Tetrahymena pyriformis (ciliates) and Pimephales promelas (fish).
  • To develop and validate quantitative structure-activity relationships (QSARs) for ester toxicity.

Main Methods:

  • Utilized two standard ecotoxicity assays: Tetrahymena pyriformis population growth impairment (IGC50) and Pimephales promelas mortality (LC50).

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  • Employed static 2-day and flow-through 4-day test systems, respectively.
  • Analyzed toxicity data using quantitative structure-activity relationships (QSARs) based on 1-octanol/water partition coefficient (log Kow) and volume fraction (Vf).

    • Main Results:

    • In Tetrahymena, esters exhibited toxicity consistent with nonpolar narcosis, with toxicity correlating strongly with log Kow.
    • In Pimephales, in vivo hydrolysis significantly increased ester toxicity beyond nonpolar narcosis predictions, leading to a unique QSAR.
    • Hydrolysis in fish created a non-reducing concentration gradient, enhancing toxicant uptake compared to thermodynamic equilibrium.

    Conclusions:

    • Ester toxicity mechanisms differ between ciliates and fish, primarily due to the role of in vivo hydrolysis in fish.
    • QSAR models effectively describe ester toxicity, but species-specific metabolic processes like hydrolysis must be considered.
    • Findings emphasize the importance of considering metabolic activation and uptake dynamics in environmental risk assessment of esters.