Registration Dossier
Registration Dossier
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EC number: 254-956-0 | CAS number: 40527-42-2
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- 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 107 test guideline)
- Principles of method if other than guideline:
- The in silico study aims to predict the log n-Octanol/water partition coefficient of the test item. This prediction was performed using the following QSAR models reported in the Chemistry Dashboard (https://comptox.epa.gov/dashboard):
* OPERA v1.5 (via Chemistry Dashboard)
* NICEATM (via Chemistry Dashboard) - Type of method:
- other: QSPR model adapted specifically from OECD 107 test guideline
- Partition coefficient type:
- octanol-water
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
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 2.14
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other:
- Remarks:
- QSAR predicted value
Applicant's summary and conclusion
- Conclusions:
- Based on multiple QSAR models applied, the partition coefficient for the test item was predicted as 2.14.
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