Title |
QSPR study on the octanol/air partition coefficient of polybrominated diphenyl ethers by using molecular distance-edge vector index
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Published in |
BMC Chemistry, June 2014
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DOI | 10.1186/1752-153x-8-36 |
Pubmed ID | |
Authors |
Long Jiao, Mingming Gao, Xiaofei Wang, Hua Li |
Abstract |
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. |
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