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RECORD NUMBER: 44 OF 51

Main Title Strategies for the Use of Computational SAR Methods in Assessing Genotoxicity.
Author Richard, A. M. ; Rabinowitz, J. R. ; Waters, M. D. ;
CORP Author Health Effects Research Lab., Research Triangle Park, NC. Genetic Toxicology Div.
Publisher c1989
Year Published 1989
Report Number EPA/600/J-89/269;
Stock Number PB90-198086
Additional Subjects Mutagens ; Reprints ; Mutagenicity tests ; Structure-activity relationships ; Databases ; Computer simulation
Holdings
Library Call Number Additional Info Location Last
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Status
NTIS  PB90-198086 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 18p
Abstract
The relationship between computational SAR studies and relevant data gathering and generation activities is complex. First, the chemical class to be studied is selected on the basis of information requirements for hazard identification and assessment. Membership in the class is determined by consideration of chemical structure and reactivity. Compilation of the existing bioassay data for this chemical class follows immediately from the specification of the class. Bioassay data, qualitative knowledge of general chemical reactivities in this class, and knowledge concerning potential interactions with biomolecular targets all contribute to the derivation of possible mechanisms for biological activity. Computational studies based on modeling the proposed mechanism of action and/or the existing data base can provide a quantitative basis for the differentiation between chemicals. There is the opportunity for continuing feedback between the quantitative computational studies and the development of a relevant bioassay data base for this chemical class. The qualitative and quantitative information on the potential biological responses obtained will provide a rational basis for extrapolation from the extant data base to the chemicals of interest, and to biological responses significant to the assessment for which complete data are unavailable. (Copyright (c) 1989 Elsevier Science Publishers B.V.)