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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
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EC number: 203-424-6 | CAS number: 106-69-4
- 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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in vivo (LLNA)
- Remarks:
- in silico toxicity prediction by DEREK Nexus
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
Nexus: 2.1.1
DEREK Nexus: 5.0.2
2. MODEL (incl. version number)
Derek Nexus v5.0 contains 80 alerts for skin sensitisation, together with reasoning rules encoding physicochemical descriptors.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: OCCCCC(O)CO
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
DEREK Nexus is used for the prediction of the outcome of in vivo skin sensitization testing as required in REACH Annex VII, 8.3.2. The model is able to predict the outcome of skin sensitization testing in animals (for more details see the attached QMRF).
- Unambiguous algorithm:
DEREK Nexus is a structure-based toxicity prediction tool that uses a knowledge base to match parts of the query structure (toxicophores) to alerts in the knowledge base and applies reasoning to assess the likelihood for a prediction. Reasoning considers evidence outlined in a set of rules to provide a logical outcome (for more details see the attached QMRF).
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The scopes of the structure-activity relationships describing the skin sensitization endpoint are defined by the developer to be the applicability domain for the model (for more details see the attached QMRF).
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
During the analysis, the test item did not activate an alert or reasoning rule in Derek and a "nothing-to-report" result is generated. For the endpoint of skin sensitisation, which features multiple alerts believed to cover most of the mechanisms and chemical classes responsible for activity, ‘nothing to report’ may be extrapolated to a negative prediction (for more details see the attached QMRF). Thus, the prediction gives a strong hint for the absence of skin sensitizing properties of the test item, but as a stand-alone result it is not considered adequate to fulfill the information requirement described in Annex VII section 8.3.2. Thus, further information from complementing prediction tools on the endpoint skin sensitization for an Annex VII registration is required.
Data source
Reference
- Title:
- DEREK Nexus v.5.0.2
- Year:
- 2 016
- Bibliographic source:
- Lhasa Limited
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version:
Nexus: 2.1.1, DEREK Nexus: 5.0.2
- Model(s) used:
Derek Nexus v5.0 contains 80 alerts for skin sensitisation, together with reasoning rules encoding physicochemical descriptors.
- Model description: see field 'Justification for non-standard information'
- Justification of QSAR prediction: see field 'Justification for type of information'
-References:
Judson et al. (2013) ‘Assessing Confidence in Predictions made by Knowledge-Based Systems’, Toxicology Research, vol. 2, no. 1, pp. 70-79. http://pubs.rsc.org/en/content/articlelanding/2013/tx/c2tx20037f
Greene N, Judson P, Langowski J, Marchant CA (1999). Knowledge based expert systems for toxicity and metabolism prediction: DEREK, StAR and METEOR. SAR & QSAR in Environmental Research 10, 299-313.
Sanderson DM & Earnshaw CG (1991). Computer prediction of possible toxic action from chemical structure; The DEREK system. Human and Experimental Toxicology 10, 261-273. - GLP compliance:
- no
Test material
Constituent 1
- Specific details on test material used for the study:
- Smiles: OCCCCC(O)CO
Results and discussion
In vivo (LLNA)
Results
- Parameter:
- EC3
- Test group / Remarks:
- Tthe test item did not activate an alert or reasoning rule in Derek.
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
Any other information on results incl. tables
During the analysis, the test item did not activate an alert or reasoning rule in Derek and a "nothing-to-report" result is generated. For the endpoint of skin sensitisation, which features multiple alerts believed to cover most of the mechanisms and chemical classes responsible for activity, ‘nothing to report’ may be extrapolated to a negative prediction. Thus, the prediction gives a strong hint for the absence of skin sensitizing properties of the test item, but as a stand-alone result it is not considered adequate to fulfill the information requirement for skin sensitization.
Applicant's summary and conclusion
- Interpretation of results:
- study cannot be used for classification
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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