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The quantitative structure property relationship (QSPR) for supercooled   liquid vapour pressures (PL) of PBDEs was investigated. Molecular   distance-edge vector (MDEV) index was used as the structural descriptor. The   quantitative relationship between the MDEV index and lgPL was modeled by   using multivariate linear regression (MLR) and artificial neural network   (ANN) respectively. Leave-one-out cross validation and k-fold cross   validation were carried out to assess the prediction ability of the developed   models. For the MLR method, the prediction root mean square relative error   (RMSRE) of leave-one-out cross validation and k-fold cross validation is 9.95   and 9.05 respectively. For the ANN method, the prediction RMSRE of   leave-one-out cross validation and k-fold cross validation is 8.75 and 8.31   respectively. It is demonstrated the established models are practicable for   predicting the lgPL of PBDEs. The MDEV index is quantitatively related to the   lgPL of PBDEs. MLR and L-ANN are practicable for modeling this relationship.   Compared with MLR, ANN shows slightly higher prediction accuracy.   Subsequently, an MLR model, which regression equation is lgPL = 0.2868 M11 -   0.8449 M12 - 0.0605, and an ANN model, which is a two inputs linear network,   were developed. The two models can be used to predict the lgPL of each PBDE

QSPR study of supercooled liquid vapour pressures of PBDEs by using molecular distance-edge vector index