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Main Title Electrostatic Potentials of Some Dibenzo-p-Dioxins in Relation to Their Biological Activities (Journal Version).
Author Murray, J. S. ; Politzer, P. ;
CORP Author New Orleans Univ., LA. Dept. of Chemistry.;Health Effects Research Lab., Research Triangle Park, NC.
Publisher c1987
Year Published 1987
Report Number EPA/600/J-87/435;
Stock Number PB89-110373
Additional Subjects Toxicity ; Herbicides ; Electric potential ; Electrostatics ; Chlorine organic compounds ; Fluorine organic compounds ; Oxygen heterocyclic compounds ; Molecular structure ; Reprints ; Dibenzodioxins ; Structure-activity relationship ; Dibenzodioxin/dichloro-difluoro ; Dibenzodioxin/chloro ; Dibenzodioxin/dichloro ; Dibenzodioxin/tetrachloro ; Dibenzodioxin/trichloro ; Enzyme induction ; Aryl hydrocarbon hydroxylases ; Receptors(Physiology)
Library Call Number Additional Info Location Last
NTIS  PB89-110373 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 13p
A computational analysis of the electrostatic potentials of eight halogenated dibenzo-p-dioxins has been carried out at the ab initio SCF STO-5G level. It focuses upon the relationships between these potentials and the biological activities of the molecules, including toxicity, aryl hydrocarbon hydroxylase induction and receptor binding. In general, regions of negative potential are found to be associated with the oxygens and with the halogen substituents. Biological activity appears to be related to the presence of an optimum range of negative potentials above the lateral portions of the molecules in conjunction with a weakening of those near the oxygens. (Copyright (c) Springer-Verlag, 1987.)