Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p, p?-DDT

@article{Chen2003QuantitativeSR,
  title={Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p, p?-DDT},
  author={Jingwen Chen and Xingya Xue and Karl-Werner Schramm and Xie Quan and Fenglin Yang and Antonius Kettrup},
  journal={Computational biology and chemistry},
  year={2003},
  volume={27 3},
  pages={165-71}
}
The octanol-air partition coefficient (K(OA)) is a key descriptor of chemicals partitioning between the atmosphere and environmental organic phases. Quantitative structure-property relationships (QSPR) are necessary to model and predict K(OA) from molecular structures. Based on 12 quantum chemical descriptors computed by the PM3 Hamiltonian, using partial… CONTINUE READING