A Study on Pathway and QSPR Models for Debromination of PBDEs with Pseudopotential Method

Abstract

Neutral PBDEs congeners and their corresponding radical anions were studied with the pseudopotential method of stuttgart group (SDD) effective-core potentials basis set for the bromine atoms and the all-electron basis set for all other atoms. The pseudopotential method can be used for compounds containing heavy elements with relativistic effects and can reduce the computational time. The quantitative structure property relationship (QSPR) study was also performed in this work to develop models to predict the normolized reaction rate constants for the reductive debromination of polybrominated diphenyl ethers (PBDEs) by zero-valent iron (ZVI). The partial least squares regression (PLSR), principal component analysis-multiple linear regression analysis (PCA-MLR), and back propagation artificial neural network (BP-ANN) approaches were employed for the QSPR study between the molecular descriptors and the logarithm of normalized reaction rate constants of fourteen selected BDE congeners. The results show that the ANN models could be more satisfactorily to predict the rate constants than the PLSR and PCA-MLR models.