Record Display for the EPA National Library Catalog


Main Title Theoretical and Computational Approach to Chemical Evaluation Based on Structure-Activity Relationships.
Author Niemi, G. J. ; Basak, S. ; Veith, G. D. ;
CORP Author Environmental Research Lab.-Duluth, MN. ;Minnesota Univ.-Duluth. Natural Resources Research Inst.
Publisher 1990
Year Published 1990
Report Number EPA/600/D-89/190;
Stock Number PB90-130964
Additional Subjects Applications of mathematics ; Chemical properties ; Statistical analysis ; Biodeterioration ; Toxicity ; Reprints ; Structure-activity relationships ; Structural chemical analysis ; Predictive value of tests ; Carcinogenicity tests ; Theoretical data
Library Call Number Additional Info Location Last
NTIS  PB90-130964 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 14p
During the past ten years there has been development of relationships to predict physical, chemical, environmental, and toxicological properties of chemicals directly from structure. The fundamental framework of the approach is to propose a theoretical basis for such relationships, compile data to test these relationships, and modify the relationships on the basis of these tests. The essential elements of this process are (1) the development of mathematical descriptors that quantify different aspects of molecular structure; and (2) the use of multivariate statistical techniques to identify intrinsic dimensions of chemical structure and to develop structure-activity relationships (SAR) to predict the property of interest from structure. These relationships may be applied to any chemical data base because such relationships are derived from parameters which are nonempirical and algorithmically defined.