Quantitative structure-activity relationship for prediction of the toxicity of polybrominated diphenyl ether (PBDE) congeners

Chemosphere. 2006 Jul;64(4):515-24. doi: 10.1016/j.chemosphere.2005.11.061. Epub 2006 Jan 9.

Abstract

Levels of Polybrominated diphenyl ether (PBDEs) are increasing in the environment due to their use as flame retardants. The similarities of structure to polychlorinated biphenyl (PCB) congeners suggest that they may share similar toxicological properties, such as hepatic enzyme induction. In this work, quantitative structure-activity relationship (QSAR) models were constructed based on 406 descriptors for the logarithm of toxicology index (aryl hydrocarbon receptor relative binding affinities, AhR, I) of 18 PBDE congeners. The method used for building model is the Heuristic method, which is included in comprehensive descriptors for structural and statistical analysis (CODESSA) software. The best regression model involved four descriptors, which were related to the conformational changes, atomic reactivity, molecular electrostatic field, and non-uniformity of mass distribution in a molecule of PBDEs, etc. The high square of the correlation coefficient R(2)(0.903) showed the model was satisfactory.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Environmental Pollutants* / analysis
  • Environmental Pollutants* / toxicity
  • Flame Retardants* / analysis
  • Flame Retardants* / toxicity
  • Forecasting
  • Models, Chemical*
  • Phenyl Ethers* / analysis
  • Phenyl Ethers* / chemistry
  • Phenyl Ethers* / toxicity
  • Polybrominated Biphenyls* / analysis
  • Polybrominated Biphenyls* / chemistry
  • Polybrominated Biphenyls* / toxicity
  • Quantitative Structure-Activity Relationship
  • Regression Analysis

Substances

  • Environmental Pollutants
  • Flame Retardants
  • Phenyl Ethers
  • Polybrominated Biphenyls