Guidelines for the Notification and Testing of New Substances: Chemicals and Polymers

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APPENDIX 6 - Locating Chemical Abstracts Service (CAS) Registry Numbers

• 1.0 Chemical Abstracts (CA)
  • 1.1 Chemical Abstracts Services (CAS)
  • 1.2 CA Index Guide
  • 1.3 Registry Handbook - Common Names
  • 1.4 Registry Handbook - Number Section
  • 1.5 Chemical Abstracts Service ONLINE
• 2.0 Toxic Substances Control Act (TSCA) Chemical Substance Inventory
• 3.0 European Inventory of Existing Commercial Chemical Substances (EINECS)
• 4.0 The Cosmetic, Toiletry and Fragrance Association Cosmetic Ingredient Dictionary
• 5.0 International Nonproprietary Names for Pharmaceutical Substances
• 6.0 Registry of Toxic Effects of Chemical Substances (RTECS)
• 7.0 The Merck Index
• 8.0 United States Adopted Names and the United States Pharmacopeial Convention Dictionary of Drug Names

To assist notifiers in their efforts to locate CAS registry numbers, sources that may be used to identify CAS registry numbers are described.

1.0 Chemical Abstracts (CA)

Chemical Abstracts (CA) contains abstracts and index entries selected from scientific and technical literature. The weekly issues and volume indexes provide access to the world literature for chemical substances. At present, CA publishes two complete volumes of abstracts and their corresponding indexes for each calendar year. The indexes to each volume include a Formula Index, a Chemical Substance Index, and a General Subject Index. The Formula Index provides CA Index Names, CAS registry numbers, and abstract numbers for chemical substances identified by molecular formula. Entries are arranged according to the Hill System. The Chemical Substance Index links the CA Index Name, which identifies a specific chemical substance, with an abstract number. CA Index names are listed in alphabetical order and CAS registry numbers are given. The General Subject Index links subject terms, such as reactions, classes of substances, and plant and animal species, with their corresponding CAS registry numbers (www.cas.org/).

1.1 Chemical Abstracts Services (CAS)

Using CAS, notifiers can obtain CAS registry numbers for their substances or CA Index Names for confidential substances. This service furnishes CAS registry numbers to customers either by retrieving existing CAS registry numbers and/or assigning new CAS registry numbers for chemical substances that meet CAS criteria for registration (www.cas.org).

1.2 CA Index Guide

To help users of CA Indices locate substances and other information, CAS publishes the CA Index Guide. The CA Index Guide details the major points of CA indexing policy and provides cross-references, from various subject terms and substance names used in the literature, to the controlled CA indexing terminology and CAS registry numbers, if applicable. For substance identification, this publication provides many cross-references to common names and the CA Index Name and CAS registry number (www.cas.org/PRINTED/caissues.html).

1.3 Registry Handbook - Common Names

A microform publication, this handbook is an alphabetical list of common names, CA Index Names, and other related names; associated with each name is the corresponding CAS registry number and molecular formula. There are over 1 250 000 names and 500 000 CAS registry numbers in this publication (www.lib.utexas.edu/chem/info/ca.html).

1.4 Registry Handbook - Number Section

This publication, in ascending CAS registry number order, provides CA Index Names and molecular formulas for over seven million substances. The "base book" covers 1965 to 1971. Additions are provided in annual supplements based on specific registry number ranges www.lib.utexas.edu/chem/info/ca.html).

1.5 Chemical Abstracts Service ONLINE

The CAS ONLINE is a comprehensive chemical information database that offers substance-oriented and subject-oriented searching. This database makes information on chemical and related disciplines available through three related files - the Registry File for substance identification, the CA File for bibliographic searching, and the CAOLD File for reference to pre-1967 literature. CAS ONLINE is available on Scientific and Technical Information Service (STN) International by direct telephone link through most telecommunications networks. The Registry File contains information on over nine million substances reported in the literature, with over 10 000 new entries added every week. CAS registry numbers for chemical substances can be identified by searching this File using molecular formulas, substructures, or a variety of chemical dictionary terms such as chemical names or name fragments (www.cas.org).

2.0 Toxic Substances Control Act (TSCA) Chemical Substance Inventory

The TSCA Inventory of 1985 published by the USEPA is an inventory of over 75 000 chemical substances manufactured, imported, or processed in the United States of America. The inventory consists of five volumes that can be used to identify CAS registry numbers (www.epa.gov/region5/defs/html/tsca.htm).

Volume I is the list, in ascending CAS registry number, of chemical substances submitted in compliance with TSCA. It can be used if the CAS registry number for a substance is known, and the notifier wishes to verify that it represents the substance that is being reported. This verification is done by reviewing the Chemical Abstracts (CA) Index or Preferred Name associated with the CAS registry number. It must describe the substance in question precisely. A dagger (†) after the CAS registry number indicates that additional descriptive information necessary for unambiguous identification of the substance is provided in the Chemical Substance Definitions section found in Volume I; this information must be reviewed by the notifier to ensure accurate verification.

Volumes II and III are the Substance Name section of TSCA and must be used if a substance name is available. This section is an alphabetical listing of chemical names including CA Index or Preferred Names, TSCA submitted chemical names, and CAS synonyms that are associated with the corresponding CAS registry number. The notifier can examine the adjacent entries or search for a permutation of the name when a particular name is not found. Numeric and alphabetic prefixes, Roman or Greek letters or numbers used as locants, and alternate spellings (e.g., sulfur and sulphur) and punctuation may affect the alphabetic sequence. The abbreviation C.I. is alphabetized as if it were expanded to Colour Index.

It is not uncommon for a single nonsystematic name to be associated with two or more different substances. Trademarks, trade names, and names that do not specify locants or ratios are ambiguous. When such a name is located, the notifer should look for the CAS registry number in Volume I, and review the specific CA Index or Preferred Name associated with that CAS registry number to ensure that the CAS registry number represents the substance that is to be notified.

Volume IV is the Molecular Formula section of TSCA and should be used by the notifier if the molecular formula of a substance is known. This section lists TSCA substances of known chemical constitution according to the Hill System. The notifier can review the name(s) cited below the molecular formula to find the CAS registry number for the substance to be notified. Note that when using the Molecular Formula Index, names of chemical salts and molecular addition compounds will, in most cases, be found under the molecular formula of the acid. For example, the substance name trisodium salt of phosphoric acid would be found under the molecular formula of the substance name for phosphoric acid (H₃PO₄).

Volume V, which is the UVCB section, should be used by the notifier if a molecular formula cannot be calculated and an appropriate entry for the substance has not been located in the Name section. This Index is an alphabetic list of Subset Headings with associated CAS registry numbers and CA Preferred Names for UVCB substances. Subset Headings identify categories of closely related UVCB substances and provide a method of organizing UVCB substances into subsets containing a relatively small number of entries.

3.0 European Inventory of Existing Commercial Chemical Substances (EINECS)

EINECS (the Advance Edition) published by the Commission of the European Communities is an inventory of over 100 000 chemical substances that includes substances from the European Core Inventory (ECOIN) and that were declared to be on the European Community market between January 1, 1971 and September 18, 1981. This Advance Edition is divided into a Master Inventory and five supplementary Indexes (a Name Index, a Molecular Formula Index, a UVCB Index, a Definition Index, and a Plant Name Index). The Master Inventory is a list of the chemical substances in ascending order according to their EINECS Number and their CAS registry number. It also provides the chemical name, molecular formula, and substance definition, if appropriate (http://ecb.jrc.it/existing-chemicals/). The Name Index, the Molecular Formula Index, and the UVCB Index are similar to the corresponding indexes that were described for the TSCA Inventory.

4.0 The Cosmetic, Toiletry and Fragrance Association Cosmetic Ingredient Dictionary

This book, published by The Cosmetic, Toiletry and Fragrance Association, Inc. (CTFA), provides nomenclature recommendations for ingredients of formulations used by the cosmetic industry. It is an alphabetical listing of CTFA Adopted Names with associated substance information; this information includes CAS registry numbers, CTFA Recognized Disclosure Numbers, definitions, structures, and related chemical or trade names. CAS registry numbers have been included in the monographs for many of the CTFA Adopted Names and are included in a numerical listing in section VIII of this dictionary (www.ctfa.org/).

5.0 International Nonproprietary Names for Pharmaceutical Substances

This publication is a computer printout of several lists of international non-proprietary names (INN) that are published regularly in the EHO Chronicle. It includes the INN in Latin, English, French, Russian, and Spanish and references to the numbers of proposed and recommended lists in which they have been published; it also includes other data such as references to national nonproprietary names, pharmacopoeia monographs, molecular formulae, and CAS registry numbers (www.who.int/medicines/services/inn/en/).

6.0 Registry of Toxic Effects of Chemical Substances (RTECS)

This publication from the U.S. Department of Health and Human Services is a compendium of toxicity data extracted from the scientific literature and is prepared in compliance with the Occupational Safety and Health Act of 1970. The RTECS contains names of different chemicals with their associated toxicity data, synonyms, molecular formula, RTECS Number, and CAS registry number. There is a CAS registry number - RTECS Number Index that permits the reader to look up the RTECS data record of a substance when only its CAS registry number is known (www.cdc.gov/niosh/rtecs/default.html).

7.0 The Merck Index

The Merck Index published by Merck and Company Inc., is an alphabetical listing of chemicals, drugs, pesticides, and biologically active substances. The monograph for each listing contains substance data such as chemical names, drugs code numbers, literature references, toxicity data, CAS registry numbers, and generic names (http://chemfinder.cambridgesoft.com/reference/TheMerckIndex.asp).

8.0 United States Adopted Names and the United States Pharmacopeial Convention Dictionary of Drug Names

This publication by the United States Pharmacopeial Convention, Inc. is a dictionary of nonproprietary names, brand names, code designations, and CAS registry numbers for drugs. The names are listed in alphabetical order by INN (www.usp.org/).