Substance identification Chemical Watch Expo INTERNAL 5/2/2017 1
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 5/2/2017 2
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 5/2/2017 3
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. 5/2/2017 4
Why is substance identification important? Enables sharing of information to prevent unnecessary animal testing and costs Ensures use of test data across companies and readacross 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 5/2/2017 5
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 5/2/2017 6
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. 5/2/2017 7
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 5/2/2017 8
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 5/2/2017 9
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 5/2/2017 10
Mono-constituent substances
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 5/2/2017 12
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 5/2/2017 13
Examples of mono-constituent substances 1-Aminoanthracene-9,10-dione (95%) Anthraquinone ca. 5% O O NH 2 Phenol (99.0%) Acetone (1 %) HO 5/2/2017 14
Example: Phenol IUPAC name Phenol EINECS number 203-632-7 CAS number 108-95-2 Molecular formula C6H5OH Structural formula Molecular weight 94.1 HO 5/2/2017 15
Information requirements for substance identification 5/2/2017 16
1-H NMR: Phenol 2 HO 2 1 1 C6H5OH => 6 protons 5/2/2017 17
% Transmittance IR spectrum: fingerprint aromatic OH C-O C-O-H cm -1 (wavenumber) 5/2/2017 18
UV spectrum Absorption maximum characteristic of molecule 5/2/2017 19
HPLC (separation technique) 5/2/2017 20
HPLC: quantification 5/2/2017 21
Multi-constituent substances
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 ) 5/2/2017 23
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 5/2/2017 24
Multi-constituent substance H 3 C CH 3 OH 35 % Reaction mass of butan-1- ol and propan-2-ol HO CH 3 55 % 5/2/2017 25
UVCB substances
UVCB substance Unknown or Variable composition Complex reaction product or Biological origin 5/2/2017 27
UVCB substance 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 5/2/2017 28
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 5/2/2017 29
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. 5/2/2017 30
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) 5/2/2017 31
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 5/2/2017 32
Description of manufacturing process 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 5/2/2017 33
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 5/2/2017 34
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 5/2/2017 35
UVCB substances specific types Variation in carbon chain length 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) 5/2/2017 36
Identification of the substance type: well-defined vs. UVCB 5/2/2017 37
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 5/2/2017 39
Substance identity profile (SIP) 1. Name 2. Other identifiers (e.g. EC, CAS) 3. Composition (boundary composition) for the jointly registered substance 5/2/2017 40
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 5/2/2017 41
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 5/2/2017 42
Boundary composition 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 5/2/2017 43
Example on SIP Company 1 1 Company 2 1 Company 31 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% A: 80-100% B: 0-15% C: 0-15% D: 0-10% E: 0-5% G: 0-15% 44
Support Link to the Guidance on substance identification: https://echa.europa.eu/documents/10162/230 36412/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 45
Thank You Laszlo Majoros Unit C2 Subscribe to our news at echa.europa.eu/subscribe Follow us on Twitter @EU_ECHA Follow us on Facebook Facebook.com/EUECHA