Registration Dossier
Registration Dossier
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EC number: 254-956-0 | CAS number: 40527-42-2
Eye irritation
Administrative data
- Endpoint:
- eye 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: REACH Guidance on QSARs R.6 (QSPR model adapted specifically from OECD 405 test guideline)
- Principles of method if other than guideline:
- The in silico study aims to predict the Acute Eye Irritation/Corrosion potential of the test item using the following QSAR models:
* Nexus DEREK v6.0.1
* OECD QSAR Toolbox v4.2 (profiling results)
The final consensus result for Acute Eye Irritation/Corrosion was derived by applying a consensus method on the reliable results derived for individual models.
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
Test animals / tissue source
- Species:
- other: QSAR prediction
Results and discussion
In vitro
Results
- Irritation parameter:
- other:
- Remarks:
- QSAR prediction
- Remarks on result:
- no indication of irritation
- Remarks:
- QSAR prediction
Any other information on results incl. tables
* 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 |
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 eye irritant.
* Results with Nexus DEREK
No structural alerts for eye irritation were triggered. Therefore, the query substance can be considered as non-irritant to the eye 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 eye.
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