Electronic elasticity-toxicity relationships for polychlorinated dibenzo-p-dioxin congeners.
SCF-MO computations have been performed on tetra- to octa-chlorinated dibenzo-p-dioxin congeners (PCDD) using an MNDO-PM3 Hamiltonian. Qualitative relationships were developed between empirical, international-toxic equivalence factors for PCDD congeners and their relative (specific) polarizabilities and mean values of second hyperpolarizabilities estimated using finite-field theory.
Asatryan
Ruben S
RS
Institute of Chemical Physics, Academy of Sciences of Armenia, Yerevan.
Mailyan
Narine Sh
NSh
Khachatryan
Lavrent
L
Dellinger
Barry
B
D004563:Electrochemistry; D008956:Models, Chemical; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives* / Q000737:chemistry* / Q000633:toxicity*; D012989:Soil Pollutants / Q000633:toxicity*; D013329:Structure-Activity Relationship; D013810:Therapeutic Equivalency
D000072317:Polychlorinated Dibenzodioxins; D012989:Soil Pollutants