QSPR/QSAR models for prediction of the physicochemical properties and biological activity of polybrominated diphenyl ethers.

@article{Xu2007QSPRQSARMF,
  title={QSPR/QSAR models for prediction of the physicochemical properties and biological activity of polybrominated diphenyl ethers.},
  author={Hui-ying Xu and J. Zou and Qing-Sen Yu and Yan-Hua Wang and Jianying Zhang and Hai-xiao Jin},
  journal={Chemosphere},
  year={2007},
  volume={66 10},
  pages={1998-2010}
}
Polybrominated diphenyl ethers (PBDEs) are a group of important persistent organic pollutants. In the present study, geometrical optimization and electrostatic potential calculations have been performed for all 209 PBDE congeners at the HF/6-31G level of theory. A number of statistically-based parameters have been obtained. Linear relationships between gas-chromatographic relative retention time (RRT), n-octanol/air partition coefficient (lgK(OA)), 298 K supercooled liquid vapour pressures (lgp… CONTINUE READING

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