Registration Dossier
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EC number: 805-580-6 | CAS number: 1431696-36-4
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: GLP guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 013
- Report date:
- 2013
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), 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:
- benzyltrimethylazanium 2-hydroxy-2-methylpropanoate
- EC Number:
- 805-580-6
- Cas Number:
- 1431696-36-4
- Molecular formula:
- C14 H23 O3 N
- IUPAC Name:
- benzyltrimethylazanium 2-hydroxy-2-methylpropanoate
- Test material form:
- solid: compact
- Details on test material:
- Name of test material (as cited in study report): Benzenemethanaminium, N, N, N-trimethyl-,2-hydroxy-2- methylpropanoate ( 1: 1) - "BTMA-HIB"
Analytical purity: 95.8 g/1 OOg by 1H-NMR spectroscopy using the internal standard method, molar ratio of cation I anion = 50.5 : 49.5 by
evaluation of the identity via NMR spectrum (determined during the GLP-study No. 12L00135 from the Competence Center Analytics, BASF SE).
Lot/batch No.: VM2001/102
Expiration date of the lot/batch: January 2012
Storage condition of test material: room temperature, under nitrogen, protect from humidity
Constituent 1
Study design
- Analytical method:
- other: capillary electrophoresis
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- -3.12
- Temp.:
- 23 °C
- pH:
- 6.4
- Remarks on result:
- other: via the cation (Benzenemethanaminium, N,N,N-trimethyl)
- Type:
- log Pow
- Partition coefficient:
- -1.61
- Temp.:
- 23 °C
- pH:
- 6.4
- Remarks on result:
- other: via the anion (2-hydroxy-2-methylpropanoate)
Any other information on results incl. tables
Determination of the log Pow via the cation (Benzenemethanaminium, N,N,N-trimethyl) by capillary electrophoresis
log P ow = -3 .12 at T = 23°C and pH = 6.4 (mean of all pH values of the water phases)
Determination of the log Pow via the anion (2-hydroxy-2-methylpropanoate) by capillary electrophoresis
log P ow = -1 .61 at T = 23°C and pH= 6.4 (mean of all pH values of the water phases)
Applicant's summary and conclusion
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