Record Display for the EPA National Library Catalog
RECORD NUMBER: 1 OF 1| Main Title | Electrostatic Potentials of Some Dibenzo-p-Dioxins in Relation to Their Biological Activities (Journal Version). | |||||||||||
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| 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) | |||||||||||
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| Collation | 13p | |||||||||||
| Abstract | 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.) |