Registration Dossier
Registration Dossier
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EC number: 206-312-5 | CAS number: 326-61-4
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 forom OECD test guideline 107).
- Principles of method if other than guideline:
- Multiple Quantitative Structure Activity Relationship (QSAR) models were used to predict the log n-Octanol/ water partition coefficient of the test item Piperonyl acetate. These QSAR models have been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 107: Partition Coefficient (n-octanol/water): Shake Flask Method”.
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) - GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: REACH Guidance on QSARs R.6 (QSPr model adapted specifically from OECD test guideline 107)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Piperonyl acetate
- EC Number:
- 206-312-5
- EC Name:
- Piperonyl acetate
- Cas Number:
- 326-61-4
- Molecular formula:
- C10H10O4
- IUPAC Name:
- (2H-1,3-benzodioxol-5-yl)methyl acetate
- Reference substance name:
- Piperonyl alcohol
- EC Number:
- 207-808-4
- EC Name:
- Piperonyl alcohol
- Cas Number:
- 495-76-1
- Molecular formula:
- C8H8O3
- IUPAC Name:
- 1,3-benzodioxol-5-ylmethanol
Constituent 1
impurity 1
- Specific details on test material used for the study:
- SMILES: O=C(OCc(ccc(OCO1)c12)c2)C
Study design
- Analytical method:
- other: QSAR prediction
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 1.68
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other:
- Remarks:
- QSAR predicted value
Applicant's summary and conclusion
- Conclusions:
- The logKow of the test item was predicted as 1.68.
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