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

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APPENDIX 5 - Naming Substances

• 1.0 Representing Substances with Well-defined Structures
  • 1.1 Chemical Name of the Substance
  • 1.2 Molecular Formula
  • 1.3 Structural Information
    • 1.3.1 Examples of Well-defined Substances
• 2.0 Representing Substances that are Complex and Variable
  • 2.1 Chemical Name of the Substance
  • 2.2 Molecular Formula
  • 2.3 Structure Diagram Guidelines
  • 2.4 Plant and Animal Products
  • 2.5 Reaction Products
  • 2.6 Products from Industrial Processes
  • 2.7 Combinations of UVCB Substances

1.0 Representing Substances with Well-defined Structures

1.1 Chemical Name of the Substance

A name must be provided that unambiguously describes the substance using CAS or IUPAC nomenclature. Ambiguous or incomplete names are not appropriate for substance identification or for subsequent publication on the DSL. Abbreviations, acronyms, laboratory designations, trade names, trademarks, or trivial names that are not chemically descriptive should not be provided as part of the chemical name. Further clarification of the level of specificity required is provided in Table A5.1 of these Guidelines.

Do not assume that an ambiguous name is adequate simply because there is only one isomer used in a particular industry or because the structural diagram has been provided with the notification.

Commercial dye names should not be used unless they are cross-referenced to a Colour Index Name in Volume 5 of the Colour Index. The Colour Index is a reference publication for manufacturers and users of dyes. It is published by the Society of Dyers and Colourists with assistance from the American Association of Textile Chemists and Colourists. This index can be found at www.colour-index.org/.

Inorganic substance names must identify all the elements and specify the element ratios. The use of empirical formulae or Stock Numbers is encouraged. (Stock Numbers are Roman numerals added parenthetically to indicate the state or states of oxidation).

1.2 Molecular Formula

The molecular formula is a summation of the actual numbers and kinds of atoms present in a molecule of a substance. In the case of salts or addition compounds, the molecular formula may be presented as a single summation formula or in the "dot-disconnect" format used by CAS.

Example: Succinic acid, dilithium salt

Table A5.1 Chemical Names for Well-Defined Substances

Substance	Unacceptable Name	Acceptable Name
	Anisidine	-Anisidine or 2-Methoxyaniline
	Toluene diisocyanate or TDI	Toluene 2,4-diisocyanate
	Sodium fumarate or Monosodium butenedioate	Monosodium fumarate or Monosodium trans-butenedioate or Monosodium E-butenedioate
	Octyl succinate or Ethylhexyl succinate	Mono(2-ethylhexyl) succinate
	Glycerol benzoate or Glycerol dibenzoate	Glycerol 1,3-dibenzoate
	Diethanolamine acetate	Diethanolamine acetate salt
Ac-O-(CH2)2NH(CH2)2-O-Ac	Diethanolamine acetate or Diethanolamine acetate ester	Diethanolamine diacetate ester
Ac-O-(CH2)2NH(CH2)2OH	Diethanolamine acetate or Diethanolamine acetate ester	Diethanolamine monoacetate ester
	Blue APM or EMS 17	Brenthol BA or C.I. 37532 or C.I. Azoic Coupling Component 6 or 5'-Bromo-3-hydroxy-2-naphth-anisidine or N-(5-bromo-2-methoxyphenyl)-3- hydroxy-2-naphthalenecarboxamide
O=Ti-O-Ti=O	Titanium oxide	Titanium oxide (Ti2O3)

1.3 Structural Information

The structural diagram must clearly indicate the identity of the atoms and the nature of the bonds joining them. Guidelines for preparing these diagrams are included in section 2.3 of this Appendix.

Common abbreviations are acceptable in structural diagrams as long as they are unambiguous. Table A5.2 below provides some examples of acceptable abbreviations.

Table A5.2 Common Abbreviations that Are Acceptable in Structural Information

Structure	Abbreviation	Structure	Abbreviation
-CH3	Me-		-CO2H
-CH2CH3	Et-		-CO-
-(CH2)2CH3	Pr-	-CH=O	-CHO
	-Pr-i or -Pr-iso		-Ac
-(CH2)3CH3	-Bu		-SO3H
	-Bu-i or -Bu-iso		-SO2-
	-Bu-s or -Bu-sec	-N=O	-NO
	-Bu-t or -Bu-tert		-Ph

Alkyl groups will be assumed to be normal (linear) unless otherwise designated. If a substance has alkyl groups that are not linear, then the nature of the branching must be described as specifically as possible. Table A5.3 below illustrates examples of several different representations for the substance nonylphenol.

Table A5.3 Representations for Nonylphenol

Submitted Name	Structural Representation	CAS Registry Number	CA Index Name
p-Nonylphenol		104-40-5	Phenol, 4-nonyl-
p-Isononylphenol		26543-97-5	Phenol, 4-isononyl-
Branched, 4-nonylphenol		84852-15-3*	Phenol, 4-nonyl-, branched
p-Tripropylene phenol		87247-00-5	Phenol, 4-tripropylene-

Carbon atoms in ring systems and their attached hydrogen atoms need not be explicitly shown.

For example:

All known stereochemical details must be provided. Indicate whether the stereochemistry is absolute or relative.

For example:

trans (relative)	absolute	±(racemic)

The ratio of the components of an addition compound or salt must be clearly indicated if more than one form is theoretically possible. It must also be noted if the ratio is unknown.

For example:

1.3.1 Examples of Well-defined Substances

The following examples, illustrate the information necessary to uniquely identify and represent substances with a well-defined structure.

Example 1

Example 2

Example 3

Example 4

Example 5

Example 6

Example 7

Example 8

Example 9

Example 10

Example 11

Example 12

Example 13

Example 14

Example 15

Example 16

Example 17

2.0 Representing Substances that are Complex and Variable

Substances that cannot be represented by a complete structure diagram and specific molecular formula are known as UVCB substances.

2.1 Chemical Name of the Substance

The Guidelines for naming UVCB substances are similar to the instructions given in section 1.3.1 of this Appendix for Well-Defined Substances and should be reviewed for additional information. Table A5.4 below provides further clarification of the level of specificity required.

Table A5.4 Chemical Names for Complex and Variable Substances

Substance	Unacceptable Name	Acceptable Name
	RGP Brown or Sodium dinitrotoluenesulfonic acid polysulfide	C.I. Sulphur Brown 42 or C.I. 53030 or Thionone Brown R0 or Sodium 3,5-dinitro- - toluenesulfonic acid reaction product with sodium polysulfide
	Halogenated C12-30 -alkenes or Bromo and chloroalkenes	C12-30 α-alkenes bromo and chloro derivs. or C12-30 &alpha-;(alkenes, brominated and chlorinated) or Alkenes, C12-30 α-brominated and chlorinated
	Fish oil-butyl phenol-formaldehyde resin or Marine oil, p-tert-butylphenol, formaldehyde resin or Menhaden oil, 4-butylphenol, formaldehyde resin	Menhaden oil, p-tert- butylphenol, formaldehyde resin
Linseed oil fatty acides . xNa	Vegetable fatty acids sodium salts or Linseed sodium salts or Linseed oil sodium salts	Linseed oil fatty acids sodium salts or Fatty acids, linseed-oil, sodium salts
	Nonyl phthalate or Isononyl phthalate or Mono-C8-10-alkyl phthalate	Mono-C8-10-branched alkyl phthalate or 1,2-Benzenedicarboxylic acid, mono-C8-10-branched alkyl esters
	Dinonyl phthalate or Diisononyl phthalate or Di-C8-10-alkyl phthalate	Di-C8-10-branched alkyl phthalate or 1,2-Benzenedicarboxylic acid, di-C8-10 -branched alkyl esters
	Coconut oil fatty acids reaction product with diethanolamine	Coconut oil fatty acids- diethanolamine salt or Coconut oil fatty acids, compound with diethanolamine or Fatty acids, coco, compds. with diethanolamine
HOCH2CH2NHCH2CH2O-CO-R-CO-R = coco fatty acyl	Coconut oil fatty acids reaction product with diethanolamine	Coconut oil fatty acids diethanolamine monoester or Fatty acids, coco, 2-[[(2- hydroxyethyl)amino]ethyl] esters
	Coconut oil reaction product with aminoethyl ethanolamine or Coco alkylimidazolineethanol	Coconut oil and N-(2- aminoethyl)ethanolamine cyclization product or 1H-Imidazole-ethanol, 4,5- dihydro-2-norcoco alkyl derivs.

2.2 Molecular Formula

Most UVCB substances cannot be represented by a specific molecular formula. However, in some cases, it may be possible to provide a molecular formula that is a summation of the range of numbers and specific kinds of atoms present in a molecule of a substance. Hypothetical or idealized molecular formulae must not be cited.

Molecular formulae for salts and addition compounds, if provided, may be presented as a single summation formula or in the dot-disconnect format used by CAS.

Example:

2.3 Structure Diagram Guidelines

Since, in most cases, a unique structure diagram cannot be provided, descriptive information for the substance, components, or precursors must be given.

If a partial structural diagram can be provided, this diagram must clearly indicate the identity of the atoms and the nature of the bonds joining them. Common abbreviations for substituents and functional groups are acceptable if they are unambiguous. Alkyl groups will be assumed to be normal (linear) unless otherwise designated.

Substance representations must describe all known specificity, such as salt ratios and stereochemical details.

The following examples are intended to illustrate the level of specificity that must be provided. It is strongly recommended that the notifier follow the style of the examples.

Example 18

Example 19

Example 20

Example 21

Example 22

Example 23

2.4 Plant and Animal Products

Complex and variable substances, which are produced by chemical modification of naturally occurring products or are separated from them by physical processing¹, must be identified by specifying the genus and species as well as other unambiguous common names of the source.

Do not assume that a common name is adequate simply because there is only one source used in a particular industry. For example, mint oil should not be used to identify Japanese mint oil, Bergamot oil, Spearmint oil, or Peppermint oil. Vegetable oil should not be used to identify corn oil, soybean oil, or linseed oil.

The following examples are intended to illustrate the level of specificity that must be provided.

Example 24

Example 25

Example 26

Example 27

Example 28

Example 29

Example 30

2.5 Reaction Products

The reaction scheme must include the chemical identity of the immediate precursors; the nature of the reaction; and the reactants, whether or not they are implied by the reaction term. Reaction terms must be as specific as possible (e.g., acetylation, alkaline hydrolysis, chlorination, diazotization, epoxidation). General reaction terms such as addition, condensation, and reaction should not be used.

Although the substance itself may be a UVCB substance, the precursors or components may be well-defined substances. Any descriptions provided for well-defined precursors or components must meet the specifications discussed previously.

The following examples are intended to illustrate the level of specificity that must be provided.

Example 31

Example 32

Example 33

Example 34

Example 35

Example 36

2.6 Products from Industrial Processes

Some Complex and Variable substances are most conveniently described by text rather than structural diagrams or reaction schemes.

The description must include precursors, method of preparation, process terms (low-boiling, catalytic reformed), physical properties (if known), and typical chemical composition. Specifically, the substance information must describe the substance as uniquely as possible and include (if known):

1. process description (e.g., catalytic cracking, dewaxed, destructive distillation);
2. carbon (alkyl) range (e.g., C₄ through C₁₂);
3. physical properties (e.g., boiling range, viscosity, solid, slag, and softening point);
4. principal chemical composition (e.g., hydrocarbons, sulfides, terpenes);
5. source (e.g., petroleum, coal)

It is recommended that, whenever appropriate, schematic diagrams (depicting the industrial process and the point where the notified substance is isolated) be provided.

The description should not include process terms that are unqualified or broadly descriptive or undefined trade jargon.

The following examples are intended to illustrate the level of specificity that must be provided. Additional examples of the type of descriptive information required can be found in the Chemical Substance Definitions sections of TSCA.

Example 37

Example 38

Example 39

Example 40

Example 41

Example 42

Example 43

Example 44

Example 45

2.7 Combinations of UVCB Substances

Due to their complexity, it is necessary to describe the precursors, reactants, reaction scheme, and nominated substance as specifically as possible when notifying substances produced by the combination of UVCB substances. It is strongly recommended that before reporting these types of substances all sections of this appendix be carefully reviewed.

The following examples are intended to illustrate the level of specificity that must be provided.

Example 46

Example 47

Example 48

* indicates UVCB substances.

¹ Physical processing includes such methods as: distillation; steam distillation; crystallization; sublimation; salting-out; ion-exchange; and heating for reasons other than to remove water.