title: QSPR study on the octanol/air partition coefficient of polybrominated diphenyl ethers by using molecular distance-edge vector index.
abstract: BACKGROUND
  The quantitative structure property relationship (QSPR) for octanol/air partition coefficient (K OA) of polybrominated diphenyl ethers (PBDEs) was investigated. Molecular distance-edge vector (MDEV) index was used as the structural descriptor of PBDEs. The quantitative relationship between the MDEV index and the lgK OA of PBDEs was modeled by multivariate linear regression (MLR) and artificial neural network (ANN) respectively. Leave one out cross validation and external validation was carried out to assess the predictive ability of the developed models. The investigated 22 PBDEs were randomly split into two groups: Group I, which comprises 16 PBDEs, and Group II, which comprises 6 PBDEs.
  
  
  RESULTS
  The MLR model and the ANN model for predicting the K OA of PBDEs were established. For the MLR model, the prediction root mean square relative error (RMSRE) of leave one out cross validation and external validation is 2.82 and 2.95, respectively. For the L-ANN model, the prediction RMSRE of leave one out cross validation and external validation is 2.55 and 2.69, respectively.
  
  
  CONCLUSIONS
  The developed MLR and ANN model are practicable and easy-to-use for predicting the K OA of PBDEs. The MDEV index of PBDEs is shown to be quantitatively related to the K OA of PBDEs. MLR and ANN are both practicable for modeling the quantitative relationship between the MDEV index and the K OA of PBDEs. The prediction accuracy of the ANN model is slightly higher than that of the MLR model. The obtained ANN model shoud be a more promising model for studying the octanol/air partition behavior of PBDEs.
authors: College of Chemistry and Chemical Engineering, Xi'an Shiyou University, Xi'an 710065, People's Republic of China ; College of Chemistry and Materials Science, Northwest University, Xi'an 710069, People's Republic of China.
authors: Long
authors: L
authors: Jiao
authors: No.203 Research lnstitute of Nuclear industry, Xianyang 712000, People's Republic of China.
authors: Mingming
authors: M
authors: Gao
authors: College of Chemistry and Chemical Engineering, Xi'an Shiyou University, Xi'an 710065, People's Republic of China.
authors: Xiaofei
authors: X
authors: Wang
authors: College of Chemistry and Materials Science, Northwest University, Xi'an 710069, People's Republic of China.
authors: Hua
authors: H
authors: Li
keywords: Artificial neural network; Molecular distance-edge vector index; Octanol/air partition coefficient; Polybrominated diphenyl ethers; QSPR