||Electrostatic Potentials of Some Dibenzo-p-Dioxins in Relation to Their Biological Activities (Journal Version).
Murray, J. S. ;
Politzer, P. ;
||New Orleans Univ., LA. Dept. of Chemistry.;Health Effects Research Lab., Research Triangle Park, NC.
Electric potential ;
Chlorine organic compounds ;
Fluorine organic compounds ;
Oxygen heterocyclic compounds ;
Molecular structure ;
Structure-activity relationship ;
Enzyme induction ;
Aryl hydrocarbon hydroxylases ;
||Most EPA libraries have a fiche copy filed under the call number shown. Check with individual libraries about paper copy.
||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.)
||Pub. in Theoretica Chimica Acta, v72 p507-517 1987. Sponsored by Health Effects Research Lab., Research Triangle Park, NC.
|NTIS Title Notes
||Reprint: Electrostatic Potentials of Some Dibenzo-p-Dioxins in Relation to Their Biological Activities (Journal Version).
||99F; 57B; 57Y
||PC A03/MF A01