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RECORD NUMBER: 31 OF 265

OLS Field Name OLS Field Data
Main Title Computational approaches to the identification of suspect toxic molecules /
Author Politzer, Peter,
CORP Author New Orleans Univ., LA. Dept. of Chemistry.;Health Effects Research Lab., Research Triangle Park, NC.
Publisher U.S. Environmental Protection Agency, Office of Research and Development, Health Effects Research Laboratory,
Year Published 1988
Report Number EPA/600/J-88/337
Stock Number PB89-237465
Additional Subjects Halohydrocarbons ; Toxicity ; Epoxides ; Carcinogens ; Molecular structure ; Chemical analysis ; Electrostatics ; Enzyme inhibitors ; Computation ; Reprints ; Toxic substances ; Dioxins ; Dibenzo-p-dioxins
Holdings
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Status
NTIS  PB89-237465 Most EPA libraries have a fiche copy filed under the call number shown. Check with individual libraries about paper copy. NTIS 01/01/1988
Collation 22 pages : illustrations ; 28 cm
Abstract
The report presents computational approaches that can be used for the relatively rapid identification of suspect toxigens, including carcinogens, in two different classes of compounds: halogenated olefins and epoxides, and substituted dibenzo-p-dioxins. A common element in these approaches is the key role played by the molecular electrostatic potential. It is applied in two different ways, however; it is used to assess the reactivity of a specific site in the case of the epoxides, and for the dibenzo-p-dioxins the focus is on the overall pattern of negative regions above the molecular plane. Results obtained so far are encouraging and indicate that these can be regarded as useful screening techniques for identifying compounds that require further and more exhaustive investigation. (Copyright (c) 1988 Elsevier Science Publishers B. V. (Biomedical Division).)
Notes
"Reprint article in: Toxicology Letters, vol. 43, pp. 257-276, 1988." Includes bibliographical references. Microfiche.