QSPR Studies on n-Octanol/water Partition Coefficient of Polychlorinated Biphenyls by Using Artificial Neural Network

摘要

Quantitative structure property relationship (QSPR) model for predicting the noctanol/water partition coefficient, Kow, of 21 polychlorinated biphenyls (PCBs) was investigated. The structure of the investigated PCBs is mathematically characterized by using molecular distance-edge vector (MDEV) index, a topological index which is developed based on the topological method. The calibration model of Kow was developed by using radial basis function artificial neural network (RBF ANN). Leave one out cross validation was carried out to assess the predictive ability of the developed QSPR model. The R2 between the predicted and experimental logKow is 0.9793. The prediction RMS%RE for the 21 PCBs is 1.92. It is demonstrated that there is a quantitative relationship between the MDEV index and the Kow of the 21 PCBs. RBF ANN is shown to practicable for developing the QSPR model for Kow of PCBs.