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Diss Factsheets
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EC number: 615-230-2 | CAS number: 70983-53-8
- 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
Skin sensitisation: sensitizer ((Q)SAR prediction)
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation, other
- Remarks:
- (Q)SAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017-01-23 to 2017-01-23
- 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
- Justification for type of information:
- 1. SOFTWARE
DEREK Nexus v.4.0.5
2. MODEL (incl. version number)
DEREK Nexus (v.4.0.5) Skin sensitisation
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
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: Skin sensitisation
- Unambiguous algorithm: Expert derived structural alerts for sensitisation (2D SARs), physicochemical properties and associated reasoning. Following alert evaluation,
- Defined domain of applicability: The scopes of the structure-activity relationships describing the sensitisation endpoint are defined by the developer to be the applicability domain for the model. Therefore, if a chemical activates an alert describing a structure-activity for sensitisation it can be considered to be within the applicability domain.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The software reports the number of positive and negative compounds from the validation data sets that activate each alert and calculates positive predictivity using this data.
- Mechanistic interpretation:All alerts describing structure-activity relationships for the sensitisation endpoint have a mechanistic basis wherever possible. Mechanistic information is detailed in the comments associated with an alert and can include information on both the mechanism of action and biological target
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The scopes of the structure-activity relationships describing the sensitisation endpoint are defined by the developer to be the applicability domain for the model. Therefore, if a chemical activates an alert describing a structure-activity for sensitisation it can be considered to be within the applicability domain. Alert for sensitisation is identified. Therefore, the substance falls within the applicability domain of the model.
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The substance is predicted to be sensitizer. This information is sufficient to fit the purpose of classification and labelling. - Guideline:
- other: REACH Guidance on QSARs R.6
- Specific details on test material used for the study:
- CCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O - Key result
- Run / experiment:
- other: Positive
- Parameter:
- other:
- Remarks on result:
- positive indication of skin sensitisation
- Remarks:
- Skin sensitisation in mammal is PLAUSIBLE, Alert matched: 405 Cyclic acid anhydride, azlactone or analogue
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- The substance is predicted to be skin sensitizer by Derek Nexus.
- Executive summary:
The skin sensitisation potential is predicted by Derek Nexus. A structure alert of "Cyclic acid anhydride, azlactone or analogue" for sensitisation is identified. The likelihood for skin sensitisation in rodents and humans is plausible. Based hereupon, the substance is considered as skin sensitizer.
Reference
Skin sensitisation in mammal is PLAUSIBLE
Alert matched: 405 Cyclic acid anhydride, azlactone or analogue
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (sensitising)
Justification for classification or non-classification
Based on the available data the subatance is classified as Category 1 for skin sensitisation, according to the criteria laid down in the EU Dangerous Substances Directive (67/548/EEC) and in the EU Classification Labelling and Packaging Regulation (1272/2008/EC).
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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