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Diss Factsheets
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EC number: 252-091-3 | CAS number: 34562-31-7
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Endpoint summary
Administrative data
Description of key information
No evidence of dermal sensitisation
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation, other
- Remarks:
- in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Dec 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Validated (Q)SAR of results of an OECD guideline method (LLNA, OECD 429)
- GLP compliance:
- no
- Key result
- Parameter:
- other: QSAR prediction of LLNA
- Remarks on result:
- other: positive as a weak sensitiser, negative as a moderate or strong sensitiser
- Remarks:
- non-quantitative results
- Interpretation of results:
- study cannot be used for classification
- Conclusions:
- The substance was tested in commercial (Q)SAR models, in which the models were differentiated based on their potency: weak (required concentration of the substance is up to 100%), moderate (concentration up to 10%) and extreme (strong, concentration up to 0.1%). The substance was predicted to be a positive in the weak sensitiser model, but non-sensitising in the moderate or extreme sensitiser models.
Reference
QPRFS:
3.2 Algorithm (OECD Principle 2):
a. Model or submodel name: SKIN_LLNA_W(weak sensitizers (LLNA EC3<100%)
b. Model version: 1.5.2.0.587.500
c. Reference to QMRF:
d. Predicted value (model result): POSITIVE
e. Predicted value (comments): The compound is predicted to be POSITIVE. Possible outcomes are Negative, Marginal, Positive, Inconclusive and Out of Domain. The test chemical is predicted to be positive because positive structural alerts were identified.
3.2 Algorithm (OECD Principle 2):
a. Model or submodel name:SKIN_LLNA_M(moderate sensitizers (LLNA EC3<10%)
b. Model version:1.5.2.0.189.400
c. Reference to QMRF:
d. Predicted value (model result):NEGATIVE
e. Predicted value (comments):The compound is predicted to be NEGATIVE. Possible outcomes are Negative, Marginal, Positive, Inconclusive and Out of Domain. The test chemical is predicted to be negative because no positive alert was found in it.
3.2 Algorithm (OECD Principle 2):
a. Model or submodel name: SKIN_LLNA_X(extreme sensitizers (LLNA EC3<1%)
b. Model version: 1.5.2.0.587.600
c. Reference to QMRF:
d. Predicted value (model result): NEGATIVE
e. Predicted value (comments): The compound is predicted to be NEGATIVE. Possible outcomes are Negative, Marginal, Positive, Inconclusive and Out of Domain. The test chemical is predicted to be negative because no positive alert was found in it.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
The substance was tested using the OECD (Q)SAR toolbox, with a finding of no structural alerts for most dermal sensitisation endpoints.
There are no known substances with similar chemical structure and data available on skin sensitisation or other toxicological findings. In vitro testing for dermal sensitisation for this substance was not feasible, as the log P > 3.5 makes the results of the OECD 442D (KeratinoSense) and OECD 442E (h-CLAT) unable to be interpreted (if negative). The OECD 442C (DPRA) showed a low degree of protein binding to Cys but not to Lys (Fleet, 2018). This substance was then placed in a LLNA protocol, but this was discontinued after animals were unable to tolerate the dose-range finding study. Commercial computer modeling was undertaken, using 3 models for the LLNA based on potency (weak, moderate and extreme), and for allergic contact dermatitis (ACD). The substance was found to be positive for weak sensitisers, consistent with and possibly measuring the same cysteine binding event as in the DPRA. No alerts were found in the models for moderate or extreme sensitisers. The substance was out of the applicability domain of the ACD model. The conclusion is that the substance is not a skin sensitiser.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
As there are no data available on skin sensitisation nor is it technically feasible to generate this data, and given that computer models examining substance substructures fail to produce predictions that the substance would be a dermal sensitiser, the criteria for classification as a skin sensitiser according to Regulation EC No. 1272/2008 are not met and the substance is not classified.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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