Correlation of the photolysis half-lives of polychlorinated dibenzo-p-dioxins and dibenzofurans with molecular structure.
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.
Katritzky
Alan R
AR
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA. katritzky@chem.ufl.edu
Slavov
Svetoslav H
SH
Stoyanova-Slavova
Iva B
IB
Karelson
Mati
M
D001572:Benzofurans / Q000737:chemistry*; D003198:Computer Simulation; D015394:Molecular Structure; D010782:Photolysis; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives* / Q000737:chemistry
D001572:Benzofurans; D000072317:Polychlorinated Dibenzodioxins