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EC number: 604-261-7 | CAS number: 141914-99-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Test performed according to GLP
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1,1,2,3-tetramethyl-1H-benzo[e]indol-3-ium 4-methylbenzene-1-sulfonate
- Cas Number:
- 141914-99-0
- Molecular formula:
- C23H25NO3S
- IUPAC Name:
- 1,1,2,3-tetramethyl-1H-benzo[e]indol-3-ium 4-methylbenzene-1-sulfonate
- Test material form:
- solid: particulate/powder
- Remarks:
- migrated information: powder
- Details on test material:
- Identification V173520
Appearance White powder (determined by WIL Research Europe)
Purity/Composition Not indicated
Test substance storage At room temperature
Stable under storage conditions until 20 April 2017 (expiry date)
Stability at higher temperatures Yes, maximum temperature: 50°C(drying), maximum duration: 24 h
Molecular formula C23H25NO3S
Molecular weight 395.53
Constituent 1
Study design
- Analytical method:
- other: UPLC-UV
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- -1.8
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Anion of the substance
- Type:
- log Pow
- Partition coefficient:
- 1.6
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Cation of the substance
Applicant's summary and conclusion
- Conclusions:
- The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow) of V173520.
Under the conditions of this test the Pow of the anion of the substance at 20°C and pH 7 was determined to be 1.5 × 10-2. It corresponds with a log Pow value of -1.8.
Under the conditions of this test the Pow of the cation of the substance at 20°C and pH 7 was determined to be 3.7 × 101. It corresponds with a log Pow value of 1.6.
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