Environmental Uses of the NIH-EPA Chemical Information System

Abstract

A publicly accessible computer system for chemical information has been developed jointly by a number of agencies of the U.S. government. The system contains spectroscopic, crystallographic, toxicological, and regulatory data for more than 200,000 chemicals. The entire data base may be searched for a particular chemical structure or substructure, whose properties may then be retrieved. Alternatively, searching with numeric properties data is possible, permitting the identification of chemicals. Access is by local telephone call, and the system is used on a fee-for-service basis by organizations in over 20 countries. An important application of the system is to problems of chemical pollution.

High-throughput microcomputer-based binary-coded search systems for infrared, carbon-13 nuclear magnetic resonance, and mass spectral data

“…The carbon-13 NMR data base (42) was obtained from Wilkins (30) and contains 2229 spectra. This data base is now included as a part of the NIH/EPA data base (26,43). A histogram of the chemical shift data was prepared and is shown in Figure 1.…”

Electronic Databases

“…It provided access to 20 chemical databases including physical and chemical properties (x-ray and thermodynamic), spectroscopic data (mass spectra, infrared spectra, and carbon-13 nuclear magnetic resonance), biological data (nucleic acid sequences), toxicological, regulatory, and environmental data as well as an electronic mail service and linkages through the CAS Registry Numbers (for chemical substances) to bibliographic databases available on DIALOG, SDC, and NLM (14). In response to recommendations made to EPA and because of alleged mismanagement (15), CIS was dropped by EPA at the end of November 1984.…”