A new approach to QSAR modelling of acute toxicity

SAR QSAR Environ Res. 2007 May-Jun;18(3-4):285-98. doi: 10.1080/10629360701304253.

Abstract

A new QSAR approach based on a Quantitative Neighbourhoods of Atoms description of molecular structures and self-consistent regression was developed. Its prediction accuracy, advantages and limitations were analysed from three sets of published experimental data on acute toxicity: 56 phenylsulfonyl carboxylates for Vibrio fischeri; 65 aromatic compounds for the alga Chlorella vulgaris and 200 phenols for the ciliated protozoan Tetrahymena pyriformis. According to our findings, the proposed approach provides a good correlation and prediction accuracy (r(2) = 0.908 and Q(2) = 0.866) for the set of 56 phenylsulfonyl carboxylates and the 65 aromatic compounds tested on C. vulgaris (r(2) = 0.885, Q(2) = 0.849). For the 200 phenols tested on T. pyriformis, the prediction accuracy was r(2) = 0.685 and Q(2) = 0.651. This is at least as good as the best results obtained with the other QSAR methods originally used on the same data sets.

Publication types

  • Evaluation Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Aliivibrio fischeri / drug effects
  • Animals
  • Chlorella vulgaris / drug effects
  • Hydrocarbons, Aromatic / chemistry
  • Hydrocarbons, Aromatic / toxicity
  • Models, Chemical*
  • Phenols / chemistry
  • Phenols / toxicity
  • Quantitative Structure-Activity Relationship*
  • Sulfones / chemistry
  • Sulfones / toxicity
  • Tetrahymena pyriformis / drug effects
  • Toxicity Tests, Acute / methods*

Substances

  • Hydrocarbons, Aromatic
  • Phenols
  • Sulfones