A K(ow)-based QSAR model for predicting toxicity of halogenated benzenes to all algae regardless of species

Bull Environ Contam Toxicol. 2011 Jun;86(6):565-70. doi: 10.1007/s00128-011-0285-0. Epub 2011 Apr 24.

Abstract

In this study, a total of 40 tests of the toxicity of 8 halogenated benzenes to five algal species were performed. The result demonstrated that the toxicity of halogenated benzenes to five algal species was directly related to the hydrophobicity of the chemicals and the lipid content of the algae. Based on the results, we developed a K(ow)-based quantitative structure-activity relationship (QSAR) model: log(1/EC₅₀) = 1.050 logK(ow) + 1.429 log(1/lipid)-3.224 with n = 40, r² = 0.946, S.E. = 0.211, F = 323.933 at p < 0.001. This model provides evidence that the toxicity of halogenated benzenes to these five algae tested is related to the slower transference into lipid. This model can potentially be generalized to other algal species and toxicants.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Benzene Derivatives / chemistry
  • Benzene Derivatives / toxicity*
  • Microalgae / drug effects*
  • Molecular Structure
  • Octanols / analysis
  • Octanols / chemistry
  • Quantitative Structure-Activity Relationship*
  • Seawater / chemistry
  • Species Specificity
  • Water Pollutants, Chemical / chemistry
  • Water Pollutants, Chemical / toxicity*

Substances

  • Benzene Derivatives
  • Octanols
  • Water Pollutants, Chemical