Quantitative structure-property relationships on photodegradation of PCDD/Fs in cuticular waxes of laurel cherry (Prunus laurocerasus).
By the use of the partial least squares (PLS) method and 13 fundamental quantum chemical descriptors computed by PM3 Hamiltonian, a OSPR model was developed for first order rate constants of photodegradation of 10 PCDD/Fs dissolved in cuticular wax from laurel cherry (Prunus laurocerasus) leaves and exposed to sunlight. The QSPR showed that photodegradation rates increase with the degree of chlorination of the homologues. PCDD/Fs with large values of Q(Cl) (the largest positive atomic charge on a chlorine atom in a molecule), Q(O)- (the most negative atomic charge on the oxygen atoms in a molecule), and mu (dipole moment) tend to photodegrade fastest. PCDD/Fs with large values of E(lumo) (the energy of the lowest unoccupied molecular orbital), E(homo) (the energy of the highest occupied molecular orbital), and E(lumo) - E(homo) tend to have the lowest photodegradation rates.
Chen
J
J
School of Environmental Science and Technology, Dalian University of Technology, PR China.
Quan
X
X
Yang
F
F
Peijnenburg
W J
WJ
D001572:Benzofurans / Q000032:analysis / Q000493:pharmacokinetics*; D008027:Light; D008962:Models, Theoretical; D010944:Plants; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives* / Q000032:analysis / Q000493:pharmacokinetics*; D012989:Soil Pollutants / Q000032:analysis / Q000493:pharmacokinetics*; D013329:Structure-Activity Relationship
D001572:Benzofurans; D000072317:Polychlorinated Dibenzodioxins; D012989:Soil Pollutants; C023614:dibenzofuran