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EC number: 700-778-8 | CAS number: 1064076-86-3
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- December 16, 2011 - January 27, 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: This study has been performed according to OECD and EU guidelines and in compliance with GLP principles.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- (1995)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- (O.J. no L142, 2008)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Version / remarks:
- (1996)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- N-cyclohexylcyclohexanaminium (2S)-4-fluoro-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanoate
- EC Number:
- 700-778-8
- Cas Number:
- 1064076-86-3
- Molecular formula:
- C21H23F4NO4S.C12H23N
- IUPAC Name:
- N-cyclohexylcyclohexanaminium (2S)-4-fluoro-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanoate
- Details on test material:
- - Name of test material (as cited in study report): Biphenyl DCHA Salt
- Description: White powder
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- 0
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: value based on the response of the cationic part
- Type:
- Pow
- Partition coefficient:
- 0.99
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: value based on the response of the cationic part
- Type:
- log Pow
- Partition coefficient:
- 0.9
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: value based on the response of the anionic part
- Type:
- Pow
- Partition coefficient:
- 7.1
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: value based on the response of the anionic part
Any other information on results incl. tables
n-octanol solubility - preliminary test
The tests performed showed that solubility of the test substance in n-octanol was between 0.102 and 0.536 g/l (visually interpreted). Based on this and the water solubility determined (see section 4.8), the shake flask method was considered suitable for determination of the partition coefficient of Biphenyl DCHA Salt.
Partition coefficient - shake flask method
Results based on response of cationic part (m/z 182.2 amu)
The Biphenyl DCHA Salt concentration of the stock solution was measured to be 0.297 g/l. Based on this, the nominal quantity of the test substance in the test samples was 0.593 mg. The recoveries based on the response of the cationic part at m/z 182.2 amu were determined according to this value.
The log Powvalues calculated were within the criterion range of± 0.3 log units. Based on this, the Pow and log Pow of the cationic part of the test substance is given as the mean value of all measurements.
No test substance was detected in the pre-treated samples from the blank mixture.
Ratio [v:v] |
Analysed test substance concentration |
Pow |
log Pow |
pH |
||
n-octanol |
water |
individual |
mean |
|||
|
|
|
|
|
|
|
1:1 |
0.0421 |
0.0469 |
0.90 |
0.95 |
0.0 |
7.1 |
|
0.0463 |
0.0461 |
1.0 |
|
0.0 |
7.1 |
|
|
|
|
|
|
|
1:2 |
0.0523 |
0.0451 |
1.2 |
1.2 |
0.1 |
7.1 |
|
0.0509 |
0.0445 |
1.1 |
|
0.1 |
7.1 |
|
|
|
|
|
|
|
2:1 |
0.0462 |
0.0528 |
0.88 |
0.87 |
-0.1 |
7.1 |
|
0.0457 |
0.0524 |
0.87 |
|
-0.1 |
7.1 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Mean |
0.99 |
|
0.0 |
|
||
Standard deviation |
0.13 |
|
|
|
||
|
|
|
|
|
|
|
Recoveries in solutions with n-octaol:water ratio's 1:1, 1:2 and 2:1 were in the range 90 -98% of nominal quantity of the test substance in the test samples.
Results based on response of the anionic part (m/z 462.1 amu)
The Biphenyl DCHA Salt concentration of the stock solution was measured to be 0.275 g/l. Based on this, the nominal quantity of the test substance in the test samples was 0.550 mg. The recoveries at m/z 462.1 amu were determined according to this value.
The log Powvalues were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow of the anionic part of the test substance is given as the mean value of all measurements.
No test substance was detected in the pre-treated samples from the blank mixture.
Ratio
|
Analysed test substance concentration |
Pow |
log Pow |
pH |
||
n-octanol |
water |
individual |
mean |
|||
|
|
|
|
|
|
|
1:1 |
0.0725 |
0.0107 |
6.8 |
7.1 |
0.8 |
7.1 |
|
0.0797 |
0.0108 |
7.4 |
|
0.9 |
7.1 |
|
|
|
|
|
|
|
1:2 |
0.104 |
0.0161 |
6.4 |
6.4 |
0.8 |
7.1 |
|
0.0993 |
0.0156 |
6.4 |
|
0.8 |
7.1 |
|
|
|
|
|
|
|
2:1 |
0.0640 |
0.00818 |
7.8 |
7.9 |
0.9 |
7.1 |
|
0.0655 |
0.00820 |
8.0 |
|
0.9 |
7.1 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Mean |
7.1 |
|
0.9 |
|
||
Standard deviation |
0.70 |
|
|
|
||
|
|
|
|
|
|
|
Recoveries in solutions with n-octaol:water ratio's 1:1, 1:2 and 2:1 were in the range 91 -101% ofnominal quantity of the test substance in the test samples.
Log Pow of the cationic and anionic part of Biphenyl DCHA Salt are different as expected based on their molecular formula.
Applicant's summary and conclusion
- Conclusions:
- The shake flask method was applied for the determination of the partition coefficient (Pow) of Biphenyl DCHA Salt.
The Pow value of the cationic part of the test substance was 0.99 at pH 7.0 and 20°C which corresponds with a log Pow value of 0.0.
The Pow value of the anionic part of the test substance was 7.1 at pH 7.0 and 20°C which corresponds with a log Pow value of 0.9.
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