title: Correlation of the photolysis half-lives of polychlorinated dibenzo-p-dioxins and dibenzofurans with molecular structure.
abstract: The photolysis half-lives of 70 polychlorinated dibenzo-p-dioxins and dibenzofurans are correlated with their molecular structures by a QSPR model (R(2) = 0.72) comprising three bond-energy-related descriptors. The photodegradation depends on the stability of the aromatic system and the C-O and C-C bond strengths. Model validation utilized leave-one-out (R(2) = 0.69), leave-many-out (R(2) = 0.72), and scrambling (R(2) = 0.19) procedures. Our results allow estimation of the photolysis half-lives of the remaining possible 140 PCDDs and PCDFs congeners.
authors.affiliation: Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA. katritzky@chem.ufl.edu
authors.forename: Alan R
authors.initials: AR
authors.lastname: Katritzky
authors.forename: Svetoslav H
authors.initials: SH
authors.lastname: Slavov
authors.forename: Iva B
authors.initials: IB
authors.lastname: Stoyanova-Slavova
authors.forename: Mati
authors.initials: M
authors.lastname: Karelson
mesh_terms: D001572:Benzofurans / Q000737:chemistry*; D003198:Computer Simulation; D015394:Molecular Structure; D010782:Photolysis; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives* / Q000737:chemistry
chemical_list: D001572:Benzofurans; D000072317:Polychlorinated Dibenzodioxins