A Quantitative Structure-Property Relationship Study on Reaction Rate Constants for Reductive Debromination of Polybrominated Diphenyl Ethers by Zero-Valent Iron

Abstract

A quantitative structure property relationship (QSPR) study was performed in this work to develop models for predicting reaction rate constants for reductive debromination of polybrominated diphenyl ethers (PBDEs) by zero-valent iron (ZVI). Both multiple linear regression (MLR) and artificial neural network (ANN) methods were employed for QSPR studies based on the experimental kinetic data of the fourteen PBDE congeners. Both the developed MLR and ANN models could give satisfactory prediction abilities, and the performance of the ANN model seems slightly better than that of the MLR model. In addition, energy of lowest unoccupied molecular orbital (ELUMO) and total energy (TE) were found to be the two relatively important variables in the ANN model via the assessment using both the Garson’s algorithm and connection weight approach.