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EC number: 203-699-2 | CAS number: 109-73-9
- 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
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Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Study initiation date: 24 June 2009 Study completion date: 12 October 2009
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- Adopted: 13 April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- 1
- Temp.:
- 25 °C
- pH:
- 7.5
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0
- Temp.:
- 25 °C
- pH:
- 7.5
- Conclusions:
- Partition coefficient n-octanol / water (Pow; OECD 117): Pow = 1 / log Pow = 0 (pH 7.5; 25 °C)
- Executive summary:
The partition coefficient n-octanol / water (Pow) of the test item was determined compliant with GLP according to OECD guideline no. 117 [adopted on 13 April 2004] and EU test method A.8 [Directive 92/69/EEC, Official Journal L 383 A 1992] with the HPLC method.
Result:
Partition coefficient n-octanol / water (Pow; OECD 117): Pow = 1 / log Pow = 0 (pH 7.5; 25 °C)
Reference
Summary of the results of the HPLC measurements of the reference compounds and the test item:
Sample |
tR1 [min] |
tR2 [min] |
tR [min] |
k‘ |
log k'(x) |
log Pow (y) |
0 |
0.80 |
0.80 |
0.80 |
|
|
|
1 |
1.54 |
1.54 |
1.54 |
0.925 |
-0.034 |
0.32) |
2 |
1.64 |
1.64 |
1.64 |
1.050 |
0.021 |
0.52) |
3 |
2.13 |
2.13 |
2.13 |
1.663 |
0.221 |
0.92) |
4 |
4.95 |
4.96 |
4.96 |
5.200 |
0.716 |
1.72) |
5 |
7.38 |
7.38 |
7.38 |
8.225 |
0.915 |
1.92) |
6 |
10.53 |
10.53 |
10.53 |
12.163 |
1.085 |
2.12) |
7 |
47.84 |
47.89 |
47.87 |
58.838 |
1.770 |
3.42) |
Test item |
1.24 |
|
|
0.550 |
-0.260 |
0.0143) |
Test item |
|
1.24 |
|
0.550 |
-0.260 |
0.0143) |
Mean value |
|
|
|
|
|
0 |
1) For the names of the reference compounds see corresponding table in materials and methods section.
2) Results from the OECD guideline for the testing of chemicals No. 117: "Partition Coefficient (n-octanol/water), HPLC method" (13 April 2004).
3) Interpolated from linearized function log Pow = f(log k' ) of the calibration data.
The log Pow-values of the test item fall within a range of ± 0.1 units, thus the test is satisfactory
The following linear regression equation was obtained from the calibration substances:
y = 1.6424 * x + 0.44148,
y being log Pow, and x being log k'.
The linear regression of log k' of the calibration substances against their log Pow has a correlation coefficient of r = 0.9969.
Description of key information
Partition coefficient n-octanol / water (Pow; OECD 117): Pow = 1 / log Pow = 0 (pH 7.5; 25 °C)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0
- at the temperature of:
- 25 °C
Additional information
In the key study (AQURA, 2009) the partition coefficient n-octanol / water (Pow) of the test item was determined compliant with GLP according to OECD guideline no. 117 [adopted on 13 April 2004] and EU test method A.8 [Directive 92/69/EEC, Official Journal L 383 A 1992] with the HPLC method.
Result:
Partition coefficient n-octanol / water (Pow; OECD 117): Pow = 1 / log Pow = 0 (pH 7.5; 25 °C).
Due to an experimentally determined pKa of 10.8 for n-butylamine, at pH 7.5 approximately 99.95 % will be dissociated based on the Henderson-Hasselbach equation. As such, the determined Pow may be taken as Dow and is environmentally relevant.
Pow for the non-dissociated state has not been determined in this study.
However, supporting data (BASF, 1987) are available for a non-buffered system:
Two replicate experiments were performed at 23 °C using different concentrations of n-butylamine (second conc. ca. factor of 2 higher than first conc.). The Pow was determined from measurement of n-butylamine concentration in the octanol phase and water phase:
Pow (conc. 1): 6.52
Pow (conc. 2): 6.55
Pow (arithmetic mean): 6.54, log Pow 0.815 (23 °C)
pH was not buffered / adjusted and must have been alkaline based on the pKa of 10.8 for n-butylamine. However, pH values for aqueous phase was not reported.
Discussion:
Based on BASF (1987), the measured concentrations in water were (1) 0.0192 mol/L and (2) 0.0397 mol/L. Based on a mean concentration of 0.02945 mol/L a pH value in the aqueous phase of approximately 11.6 can be calculated. This corresponds to a neutral fraction of 86 % according to the Henderson-Hasselbach equation.
In consequence, the Pow of 6.54 may be taken as an approximate for the neutral state of n-butylamine at highly alkaline pH, while the value of Pow =1 determined in the key study corresponds to the octanol-water partition coefficient at environmentally relevant pH values (pH 7.5).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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