Registration Dossier
Registration Dossier
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EC number: 254-956-0 | CAS number: 40527-42-2
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- 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 401 test guideline)
- Principles of method if other than guideline:
- The in silico study aims to predict the Acute Oral Toxicity of the test item using the Danish QSAR Database and model.
- Test type:
- other: QSPR model adapted specifically from OECD 401 test guideline
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
- Species:
- rat
- Strain:
- not specified
- Remarks:
- QSAR prediction
- Sex:
- not specified
Administration / exposure
- Route of administration:
- oral: unspecified
Results and discussion
Effect levels
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- ca. 1 400 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other:
- Remarks:
- QSAR predicted value
Any other information on results incl. tables
* Results with Danish QSAR Database
Model |
Prediction LD50 mg/kg/d |
ACDLabs model for Acute Oral toxicity in Rats |
1400 mg/kg/d Reliability Index = 0.71 (moderate prediction reliability) |
Applicant's summary and conclusion
- Interpretation of results:
- Category 4 based on GHS criteria
- Conclusions:
- Based on the QSAR model applied, the final Acute Oral Toxicity for the test item was predicted as 1400 mg/kg/d (Oral Rat LD50).
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