Record Display for the EPA National Library Catalog


Main Title State-of-the-art of structure activity methods development /
Author Veith, Gilman D.
CORP Author Environmental Research Lab., Duluth, MN.
Publisher U.S. Environmental Protection Agency, Research and Development, Environmental Research Laboratory ; Center for Environmental Research Information [distributor],
Year Published 1981
Report Number EPA 600/3-81-029
Stock Number PB81-187239
OCLC Number 40768739
Subjects Molecular structure ; Organic compounds ; Toxicology--Measurement
Additional Subjects Organic compounds ; Molecular structure ; Toxicity ; Environmental surveys ; Mathematical models ; Information systems ; Water pollution ; Monitoring ; Assessments ; Toxic substances ; Quantitative structure activity relationship ; State of the art ; Numerical solution ; Water quality
Internet Access
Description Access URL
Library Call Number Additional Info Location Last
EKCD  EPA-600/3-81-029 CEMM/GEMMD Library/Gulf Breeze,FL 07/10/2018
ELDD  EPA 600/3-81-029 CCTE/GLTED Library/Duluth,MN 02/12/1999
NTIS  PB81-187239 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation ii, 113 pages ; 28 cm
The overall objective of this project is to provide the Agency with the technical basis for estimating the toxicity and environmental behavior of organic chemicals from molecular structure. The project is directed toward the evaluation of quantitative structure-activity relationships (QSAR) for use by EPA Program Offices and toward the development of new data and QSAR methods to extend the technique to meet Agency needs. Specifically, the objective of the Structure-Activity Project is to develop methods to predict the toxicity, persistence, and treatability of large numbers of untested chemicals using QSAR based on structural, chemical, and biological properties of representative reference data bases. Development of QSAR is being tailored for use in the (1) initial screening of chemicals under TSCA, (2) development of risk assessment strategies, (3) prioritization of chemicals for Water Quality Criteria development, and (4) the optimization of national monitoring programs for toxic chemicals. This report summarizes the progress during the first six months of the project. The report provides a literature review and perspective for applying structure-activity methods to aquatic toxicity of industrial chemicals. Experimental work centered on developing methods for estimating molecular descriptors such as log P and connectivity indexes and on the development of a systematic structure-activity data base for aquatic toxicity. A new program for entering structures into a computer and calculating connectivity indexes is discussed. A general model for predicting 96 hour LC50 for narcotic chemicals is presented.
"PB81-187239." Caption title. At head of title: Project summary. "April 1981." "EPA-600/3-81-029."