Dehalogenation of persistent halogenated organic compounds: A review of computational studies and quantitative structure–property relationships

•Recent progress in multi-scale simulation of dehalogenation mechanisms is reviewed for HOCs.•Different studies are summarized for neutral molecules, anionic species and excited states of HOCs.•Linear and non-linear QSPR methods are discussed for investigating the dehalogenation kinetics.•Modeling studies for dehalogenation processes are reviewed to facilitate practical remediation applications.