5/2/2017INTERNAL 1

Substance identification

Chemical Watch Expo

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Substance definition

Article 3(1) of the REACH Regulation and Article 2(7) of the CLP Regulation states:

“substance: means a chemical element and its compounds in the natural state or obtained by any manufacturing process, including any additive necessary to preserve the stability and impurity deriving from the process used, but excluding any solvent which may be separated without affecting the stability of the substance or changing its composition”

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Basic principles of substance identity

A substance is in general identified by its name, chemical composition and numerical identifiers

Well-defined substances – identified by their composition▪ Structure of the main constituent(s) is known

▪ IUPAC name and other identifiers

UVCB substances - cannot be sufficiently identified by their composition▪ Usually no structure can be derived

▪ Chemical identity and composition cannot be defined therefore additional identification parameters required

Why is substance identification important?

Enables joint REACH registrations to be prepared

efficiently and correctly

Ensures that test data is appropriate for the substance

registered under REACH

Leads to a robust hazard and risk assessment of the

registered substance.

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Enables sharing of information to prevent unnecessary

animal testing and costs

Ensures use of test data across companies and read-

across within a group of substances

Enables assessment of whether a substance is included in

the Authorisation List, the list of restrictions or has a

harmonised classification and labelling

Enables to check for obligations under other legislations

than REACH/CLP

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Why is substance identification important?

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Substance identity requirements

Annex VI (2) of the REACH Regulation states:

“For each substance, the information given in this section shall be sufficient to enable each substance to be identified.If it is not technically possible or if it is does not appear scientifically necessary to give information on one or more of the items below, the reasons shall be clearly stated”

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REACH substance ID requirements (Annex VI (2))

2.1.1 IUPAC name or other international chemical name

2.1.2 Other names (e.g. trade name)

2.1.3 EINECS or ELINCS number (if available)

2.1.4 CAS name and CAS number (if available)

2.1.5 Other identity code (if available)

2.2.1 Molecular and structural formula (including SMILES, if available)

2.2.2 Information on optical activity and typical ratio of (stereo) isomers (if applicable and appropriate)

2.2.3 Molecular weight or molecular weight range

2.3.1 Degree of purity (%)

2.3.2 Nature of impurities, including isomers and by-products

2.3.3 Percentage of (significant) main impurities

2.3.4 Nature and order of magnitude (e.g. ppm) of any additives (e.g. stabilising agents or inhibitors)

2.3.5 Spectral data (ultra-violet, infra-red, nuclear magnetic resonance or mass spectrum)

2.3.6 High-pressure liquid chromatogram, gas chromatogram

2.3.7 Description of analytical methods or the appropriate bibliographical references for the identification of the substance and, where appropriate, for the identification of impurities and additives. This information shall be sufficient to allow the methods to be reproduced.

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Main constituent(s)

A constituent, not being an additive or impurity, in a substance that makes up a significant part of that substance

▪ One main constituent → Mono-constituent substance

▪ Two or more main constituents → Multi-constituent substance

Contributes to the naming of the substance

Each main constituent shall be completely specified by all relevant identifiers.

The main constituent(s) is (are) the same for all members in the same SIEF, however the concentration range may vary

Concentration of the main constituent(s) = purity of the substance

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Impurities

An unintended constituent present in a substance, as produced

Contributes to the substance composition (but not to the naming)

Identification and quantification required for

▪ All impurities (including isomers and by-products) ≥ 1 % should be specified by at least one of the following identifiers: chemical name (IUPAC and/or CAS name), CAS-number and EC-number and/or molecular formula.

▪ Impurities that are relevant for the classification and/or PBT assessment, independently from their concentration.

Each registrant needs to identify and quantify their own impurities in their own dossier

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Additives

A substance that has been intentionally added to stabilise the substance

Contributes to the substance composition (but not to the naming)

Shall be specified by at least ▪ Name(s) in the IUPAC nomenclature or other international chemical name

▪ EC number (if available and appropriate)

▪ CAS name and CAS number (if available)

▪ Molecular and structural formula (if available)

Function of the additive should be specified (stabilizer only, explained later)

Each registrant needs to identify and quantify their own additive(s) in their own dossier

Mono-constituent substances

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Mono-constituent substance

Composition is known

Concentration of the main constituent ≥ 80% (w/w)

Naming▪ Named after the main constituent

▪ According to the IUPAC nomenclature rules

▪ In English language

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Mono-constituent substance

Identification (REACH Regulation: Annex VI 2.1-2.2, IUCLID 6 Section 1.1)

▪ IUPAC name, EINECS or ELINCS number (if available and appropriate), CAS name and CAS number (if available), other identity name or code (if available), information related to molecular and structural formula

Composition (REACH Regulation: Annex VI 2.3.1-2.3.4, IUCLID 6 Section 1.2)

▪ Purity, impurities and additives together with relevant identifiers and concentrations

Analytical data (REACH Regulation: Annex VI 2.3.5-2.3.7, IUCLID 6 Section 1.4)

▪ Spectral and chromatographic data

▪ Description of the analytical methods used

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O

O

NH2

1-Aminoanthracene-9,10-dione (95%)

▪ Anthraquinone ca. 5%

Phenol (99.0%)

▪ Acetone (1 %)

Examples of mono-constituent substances

OH

Example: Phenol

• IUPAC name Phenol

• EINECS number 203-632-7

• CAS number 108-95-2

• Molecular formula C6H5OH

• Structural formula

• Molecular weight 94.1

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OH

Information requirements for substance identification

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1-H NMR: Phenol

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1

1

2

2

OH

C6H5OH=> 6 protons

IR spectrum: ”fingerprint”

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% T

ran

sm

itta

nce

cm-1 (wavenumber)

OH

aromatic

C-O C-O-H

UV spectrum

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Absorption maximum characteristic of molecule

HPLC (separation technique)

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HPLC: quantification

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Multi-constituent substances

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Multi-constituent substance

Composition is known

More than one constituent ≥ 10% and < 80%

Each main constituent completely identified

▪ Naming: “Reaction mass of [names of the main constituents]” (names of the constituents are presented in alphabetical order and they are separated by the conjunction “and” )

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Multi-constituent substance

Identification (Section 1.1)

▪ IUPAC name, EINECS or ELINCS number (if available and appropriate), CAS name and CAS number (if available), other identity name or code (if available), information related to molecular and structural formula

Composition (Section 1.2)

▪ Main constituents and their concentrations – identifiers refer to constituents!

▪ Degree of purity – refers to multi-constituent substance as such!▪ Impurities and additives together with relevant identifiers and

concentrations

Analytical data (Section 1.4)

▪ Spectral and chromatographic data▪ Description of the analytical methods used

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Multi-constituent substance

Reaction mass of butan-1-ol and propan-2-ol

55 %

35 %

CH3 CH3

OH

CH3OH

UVCB substances

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UVCB substance

Unknown or

Variable composition

Complex reaction product or

Biological origin

UVCB substance

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Number of constituents is relatively large and/or

Composition is to a significant part unknown and/or

The variability of composition is relatively large or poorly predictable

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UVCB substance - subtypes

Biological source, refinement

Biological source, synthesis

Chemical or mineral source, refinement

Chemical or mineral source, synthesis

Specific types of UVCB substances

▪ Variation in carbon chain length

▪ Substances obtained from oil or oil like sources

▪ Enzymes

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UVCB substance

Chemical composition

No differentiation between main constituents and impurities

Identity of constituents should be given as far as known

All known constituents and all constituents ≥ 10% should be specified by: ▪ At least IUPAC name and preferably CAS number

▪ Typical concentration and concentration ranges

Identification of constituents relevant for classification and/or PBT assessment, independently from their concentration

Unknown constituents should be identified as far as possible by a generic description of their chemical nature.

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UVCB substance

Naming according to

▪ Source (starting material or species) and ▪ Process (type of synthesis or refinement)

“Reaction products of [starting material IUPAC name] and [starting material IUPAC name] and …”

Other identification parameters▪ Ratio of starting materials▪ Relevant process conditions (solvent, temperature, …)→ in the description (IUCLID section 1.2, “Description of composition” field)

Description of manufacturing process

▪ In addition to chemical name and composition, UVCB substances require information on source/manufacturing process

▪ To be provided in the field “description of composition” of section 1.2

▪ Forms part of the substance identity - any significant change may lead to a different substance identity

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Should be provided in as much detail as possible

Identity of starting materials/source (and ratio)

Reaction steps/mechanisms

Relevant operating parameters (e.g. temperature and pressure)

Solvents/reagents used

Details on any extraction/isolation steps as appropriate

Details on any clean-up/purification steps as appropriate

Physical-chemical parameters (e.g. boiling point)

Should be specific to the registered substance

The provided description should be legal entity specific

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Description of manufacturing process

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UVCB substances – specific types Variation in carbon chain length

Identifiers and naming convention:

▪ Length of the carbon chain (carbon number)

▪ Saturation

▪ Structure (linear and/or branched)

▪ Position of the functional group

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UVCB substances – specific types Variation in carbon chain length

Naming by using descriptors:

Alkyl descriptor

▪ C6-18 (even numbered, C18 unsaturated)

▪ C8-12 (linear and branched)

Functionality descriptor

▪ Amine or alcohol or fatty acids

Salt descriptor

▪ Potassium or sodium

Example: C8-18 (even numbered, C18 unsaturated) alkyl sulfonate, sodium salt

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Important to know when naming by using descriptors:

Alkyl descriptor specification

If not indicated: linear, saturated, all chain lengths present

Otherwise specify:branched, unsaturated, C18 unsaturated, even numbered, …

Alkyl descriptor scope

Chain length range natural source description C8-20 C12-18 (range narrow range)

UVCB substances – specific types Variation in carbon chain length

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Identification of the substance type: well-defined vs. UVCB

SIP – Substance Identity Profile

Substance sameness discussions

Review the identity of your substance

All parties who have the same substance need to submit one registration for this one substance identity

Substance sameness discussions to conclude on this

When substance sameness is confirmed, a SIEF is formed

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1. Name

2. Other identifiers (e.g. EC, CAS)

3. Composition (boundary composition)

for the jointly registered substance

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Substance identity profile (SIP)

What is a SIP for – Transparency within the SIEF

What has been considered by the registrants as the “one substance” registered

Enables member registrants to ensure their composition is within scope of the registered substance

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SIP – transparency within a SIEF

Facilitates registrants to report transparently their sameness criteria in their dossier

Hazard data has to cover the range of compositions that are reported

Will facilitate specific compositions to be bridged more clearly with submitted data

Facilitates assessment of the hazard information submitted jointly for complex substances

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• Registrants to agree on the composition to be covered by a certain data package

• The “glue” between the registrant specific compositional information and jointly reported hazard data, C&L, PBT assessment

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Boundary composition

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Example on SIP

A: 80-100%B: 0-15%C: 0-5%D: 0-10%

A: 80-100%G: 0-15%E: 0-5%F: 0-5%

A: 80-100%C: 0-15%B: 0-5%F: 0-5%

Company 1 1 Company 2 Company 3

A: 80-100%B: 0-15%C: 0-15%

D: 0-10%E: 0-5%G: 0-15%

Company 2 1 Company 31

Support

• Link to the Guidance on substance identification: https://echa.europa.eu/documents/10162/23036412/substance_id_en.pdf/ee696bad-49f6-4fec-b8b7-2c3706113c7d

• If after consulting the manual and the document there are still questions, please contact ECHA using the following link: https://echa.europa.eu/contact

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Thank You

Laszlo Majoros

Unit C2

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