title: Model for photodegradation of polybrominated diphenyl ethers.
abstract: Polybrominated diphenyl ethers (PBDE) were, and in some countries still are, used as flame retardants for plastic materials. When released from plastics, PDBE cause harm to the environment. This creates the incentive for further investigation of the PBDE degradation. This work focused on a formulation of a PBDE photodegradation model based on the PBDE properties obtained by the quantum chemical calculations. The proposed model predicted degradation routes of arbitrary PBDE congener. The routes of selected congeners were validated by the two independently published data sets and showed the high fitting degree. The model can be easily modified for any reactor system if the initial reaction rate constant of one congener is available for the given system.
authors.affiliation: Institute of Chemical Process Fundamentals, AS CR, v. v. i., Rozvojova 135, 165 02, Prague 6, Czech Republic.
authors.forename: M
authors.initials: M
authors.lastname: Vesely
authors.forename: Z
authors.initials: Z
authors.lastname: Vajglova
authors.forename: P
authors.initials: P
authors.lastname: Kotas
authors.forename: J
authors.initials: J
authors.lastname: Kristal
authors.forename: R
authors.initials: R
authors.lastname: Ponec
authors.forename: V
authors.initials: V
authors.lastname: Jiricny
mesh_terms: D003198:Computer Simulation; D005411:Flame Retardants / Q000032:analysis*; D055768:Halogenated Diphenyl Ethers / Q000737:chemistry*; D008962:Models, Theoretical; D015394:Molecular Structure; D010782:Photolysis; D015203:Reproducibility of Results
chemical_list: D005411:Flame Retardants; D055768:Halogenated Diphenyl Ethers