NIH-EPA-Chemical Information

Use of the NIH-EPA Chemical Information System in Support of the Toxic Substances Control Act... 

The NIH/EPA Chemical Information System (CIS), is a collection of computer programs and data bases which has been developed to support scientific and administrative needs of the two Agencies (1). This chapter about the CIS will be primarily devoted to those areas of the CIS which can and are being used by EPA in support of TSCA. The discussions here only relate to the scientific aspects of the system, particularly the area of analytical chemistry. 

It is a pleasure to acknowledge the help of Dr. G. W. A. Milne in searching the literature for compounds related to those under discussion in this paper using the Structure And Nomenclature Substructure Search (SANSS) component of the NIH-EPA Chemical Information System (29). Important communications with Drs. J.-P. Anselme, S. S. Hecht, G. R. Krow, R. N. Loeppky, S. S. Mirvish, and S. R. Tannenbaum are also gratefully acknowledged. 

Spectroscopy data Ultraviolet (Grasselli Ritchey, 1975), infrared (Sadder Research Laboratories, 1995 prism [893a, grating [36758]), nuclear magnetic resonance and mass spectral data (NIH/EPA Chemical Information System, 1983) have been reported. 

NIH/EPA Chemical Information System (1983) Carbon-13 NMR Spectral Search System, Mass Spectral Search System, and Infrared Spectral Search System, Arlington, VA, Information Consultants... 

One of the first approaches for substructure search was published by Feldmann et al. [7]. They used connection table representations of 2D chemical structures to search for particular substructures within these larger structures. The resulting system — the National Institutes of Health-Environmental Protection Agency (NIH-EPA) Chemical Information System — started in 1973 as a joint project in mass spectrometry and structure searching between the NIH and the EPA [8]. 

Instrument companies have added spectral search systems as a spectrometer accessory for modest-sized files. The largest mass spectral files are accessible through the NIH-EPA Chemical Information System (CIS), and the largest IR on-line search system is available on Tymshare (196). 

A number of commercial systems that were available at the time were evaluated. Several failed to meet all criteria, due to a lack of U.S. installations and/or U.S.-based system support groups. Those that failed were DARC/Questel, Telesystemes, Paris, France the NIH-EPA Chemical Information System CHEMPIX, developed by Moreaux of Roussel-Uclaf and marketed by Chemical Information Management Inc. and SYNLIB, marketed by Smith Kline Beckman. The Upjohn COUSIN system, developed by Dr J Howe, was not commercially available. Chemical Abstracts Service (CAS) private file support was considered too expensive. Security with the CAS file was also a concern of MSDRL since it could not be brought in-house. 

Reverting to the NIH/EPA Chemical Information System (CIS), this has recently added a new database called CESARS (Chemical Evaluation Search and Retrieval System) which includes physical and chemical properties, toxicity, carcinogenicity, and environmental fate (degradation). 

A recent study has compared the NCI-DCT system with the NIH-EPA Chemical Information System for the ability to perform substructure searches of large files of compounds (22). The Merck modification of the Walter Reed Army Institute of Research substructure search system was also compared. This report should be referred to for a detailed analysis of these major substructure systems. Another system, prepared with a smaller computer and a smaller set of chemicals, has been developed by Jurs and colleagues 23). All of these systems can be readily used in substructural analysis studies. It would appear that the exact coding system used in such studies is not critical, but no definitive comparisons of these systems for SAR utility have been performed. 

Milne, G. W. A. and Heller, S. R., "The NIH EPA Chemical Information System", Abstracts, 175th National Meeting of the American Chemical Society, Anaheim, Calif., March 1978. 

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