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EC number: 201-788-0 | CAS number: 87-99-0
- 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
QSAR WOE, OECD Toolbox and Times; not sensitizing. Reliability = 2
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- The scientific validity of the (Q)SAR model has been established in accordance with the OECD Principles for (Q)SAR Model Validation.
- Principles of method if other than guideline:
- OECD Toolbox v3.1
Estimation by TIMES: Skin sensitization v. 16.19 with autoxidation
Toolbox prediction report is attached in IUCLID - GLP compliance:
- no
- Justification for non-LLNA method:
- QSAR prediction
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- based on QSAR results
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- Results by QSAR utilising Times within the OECD Toolbox were negative indicating that the substance is not sensitising.
- Executive summary:
Results by QSAR utilising Times within the OECD Toolbox were negative indicating that the substance is not sensitising. The target substance falls within applicability domain of the prediction. Supporting documentation is provided in the attached prediction report.
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- The scientific validity of the (Q)SAR model has been established in accordance with the OECD Principles for (Q)SAR Model Validation.
- Principles of method if other than guideline:
- OECD Toolbox v3.1
Toolbox prediction report is attached in IUCLID - GLP compliance:
- no
- Justification for non-LLNA method:
- QSAR
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- based on QSAR results
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- EC3 results by QSAR utilising the OECD Toolbox were negative indicating that the substance is not sensitising.
- Executive summary:
EC3 results by QSAR utilising the OECD Toolbox were negative indicating that the substance is not sensitising. Supporting documentation is provided in the attached prediction report.
Referenceopen allclose all
Results by QSAR utilising Times within the OECD Toolbox were negative indicating that the substance is not sensitising.
EC3 results by QSAR utilising the OECD Toolbox were negative indicating that the substance is not sensitising.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
There are a number of steps that a chemical is required to overcome in order for it to induce skin sensitisation. The steps include gaining access to the viable epidermis, protein binding, metabolic activation (if required), internalisation and processing by Langerhans cells (LC), transport of antigen by LC to draining lymph nodes, and presentation to and recognition by T lymphocytes. Of these steps, the rate determining one is the ability to bind with proteins to form a stable adduct. The binding is assumed to be covalent whereby the chemical behaves as an electrophile and the skin protein as a nucleophile. Efforts to predict skin sensitizers have thus focused on identifying the electrophilic features in chemicals and relating these back to skin sensitisation potential. Such mechanistic information has been encoded as protein binding alerts within the OECD Toolbox (Enoch et al, 2010). Alerting groups underpinned by 3D QSAR have been incorporated into expert systems such as TIMES-SS (Patlewicz et al, 2007). A qualitative read-across was attempted in the OECD Toolbox. Substances were categorised on the basis of common MOA - i.e. absence of alerting groups as flagged by the protein binding alert schemes. Data were taken from all protocols to maximise the number of analogues and thus the ability to investigate a read-across. The test substance was predicted to be non-sensitising. A prediction was also made using the TIMES-expert system. The test substance was found to be non-sensitising by TIMES.
Literature references
Enoch SJ, Ellison CM, Schultz TW, Cronin MTD. 2010. A review of the electrophilic reaction chemistry involved in covalent protein binding relevant to toxicity. Crit Rev Toxicol 41(9):783-802.
Patlewicz G, Dimitrov S, Low LK, Kern PS, Dimitrova GD, Comber MI, Aptula AO, Phillips RD, Niemelä J, Madsen C, Wedebye EB, Roberts DW, Bailey PT, Mekenyan OG. 2007. TIMES-SS - A promising tool for the assessment of skin sensitization hazard. A characterization with respect to the OECD validation principles for (Q)SARs and an external evaluation for predictivity. Reg. Toxicol. Pharmacol. 48(2): 225-239.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
The test substance is neither structurally nor mechanistically (chemically) related to any known respiratory sensitizers and therefore is not expected to be a respiratory sensitizer.
Justification for classification or non-classification
The test substance is not expected to be a skin sensitizer based on QSAR evaluation. It is also not classified as a respiratory sensitizer due to a lack of any data for this endpoint, and any structural similarity with known respiratory sensitizers. Therefore, no classification is required for sensitisation according to EU Classification and Packaging of Substances and Mixtures (CLP) Regulation (EC) No. 1272/2008. (EC) No. 1272/2008.
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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