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Diss Factsheets
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EC number: 254-956-0 | CAS number: 40527-42-2
- 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 irritation / corrosion
Administrative data
- Endpoint:
- skin irritation: in vitro / ex vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- 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
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACU Guidance on QSARs R.6 (QSPR adapted specifically from OECD 404 test guideline)
- Principles of method if other than guideline:
- Following QSAR models were applied to predict the Skin Irritation potential for the test item:
* Danish QSAR Database
The skin irritation potential of the query substance was predicted using a battery of the following three different models incorporated into the tool:
a) SciQSAR
b) Case Ultra
c) LeadScope
* Nexus DEREK
DEREK predicts the skin irritation potential of a substance based on the triggered structural alerts for this endpoint. The report also provides detailed information about each triggered alert and also the strength of the reliability in prediction.
* OECD QSAR Toolbox v4.2
The latest version of the OECD QSAR Toolbox facilitates the profiling of a query substance based on the following skin irritation relevant profilers incorporated into its interface:
- Skin irritation/corrosion Exclusion rules by BfR
- Skin irritation/corrosion Inclusion rules by BfR
- Eye irritation/corrosion Exclusion rules by BfR
- Eye irritation/corrosion Inclusion rules by BfR
Test material
- Reference substance name:
- 5-diethoxymethyl-1,3-benzodioxole
- EC Number:
- 254-956-0
- EC Name:
- 5-diethoxymethyl-1,3-benzodioxole
- Cas Number:
- 40527-42-2
- Molecular formula:
- C12H16O4
- IUPAC Name:
- 5-(diethoxymethyl)-2H-1,3-benzodioxole
- Reference substance name:
- Piperonal
- EC Number:
- 204-409-7
- EC Name:
- Piperonal
- Cas Number:
- 120-57-0
- Molecular formula:
- C8H6O3
- IUPAC Name:
- 1,3-benzodioxole-5-carbaldehyde
Constituent 1
impurity 1
- Specific details on test material used for the study:
- SMILES: O(c(c(O1)cc(c2)C(OCC)OCC)c2)C1
Results and discussion
In vitro
Results
- Irritation / corrosion parameter:
- other:
- Remarks:
- QSAR prediction
- Remarks on result:
- no indication of irritation
- Remarks:
- QSAR predicted value
Any other information on results incl. tables
* Results with Danish QSAR Database
Model |
Prediction for Skin Irritation |
SciQSAR |
Non-irritant to the skin (inside the applicability domain) |
Leadscope |
Non-irritant to the skin (inside the applicability domain) |
CASE Ultra |
Non-irritant to the skin (inside the applicability domain) |
* Results with OECD QSAR Toolbox v4.2
Endpoint Specific profilers in OECD QSAR Toolbox |
|
Eye irritation/corrosion Inclusion rules by BfR |
Inclusion rules not met |
Skin irritation/corrosion Exclusion rules by BfR |
Group C Melting Point > 55 C; |
Skin irritation/corrosion Inclusion rules by BfR |
Inclusion rules not met |
Eye irritation/corrosion Exclusion rules by BfR |
Group C Melting Point > 55 C; |
As per the profiling results, the query substance will not be classified as skin irritant.
* Results with Nexus DEREK
No alerts for skin irritation were triggered. Therefore, the substance can be considered as non-irritant to the skin using this tool.
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- Based on multiple QSAR models applied,the test item was predicted as non-irritant to the skin.
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.