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EC number: 204-599-1 | CAS number: 123-08-0
- 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
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 15. - 20.01.2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.3
- Temp.:
- 23 °C
- pH:
- >= 6 - <= 6.7
- Conclusions:
- The partition coefficient of the test item was determined to be 1.3 at 23 °C and pH 6.0 - 6.7.
- Executive summary:
A study was conducted in accordance with OECD TG 107 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the shake flask method. A stock solution of the test substance was prepared in n-octanol pre-saturated with water. Test vessels with octanol/water mixture in different ratios were shaken for several minutes. After separation of the phases each phase was centrifuged (30 minutes at 23 °C and 15000 rpm) and the pH values of the aqueous phases were measured. For analytics the samples were prepared and subsequently the concentrations of the test item in the different phases were determined by HPLC. The partition coefficient of the test item was determined to be 1.3 at 23 °C and pH 6.0 - 6.7.
Reference
Preliminary visual estimation of the n-octanol solubility
Defined amounts of the test item were stirred with increasing volumes of n-octanol at room temperature and visually checked for any undissolved parts.
Table 1: Results of the preliminary visual estimation of the n-octanol solubility
Amount of test item / mg |
Added volume of n-octanol / mL |
Total volume of n-octanol / mL |
Stirring time / h |
Appearance of mixture |
12.1 |
10 |
10 |
1 |
dissolved |
103.4 |
10 |
10 |
0.5 |
dissolved |
197.6 |
10 |
10 |
0.5 |
dissolved |
497.2 |
5 |
5 |
0.5 |
dissolved |
1014.1 |
5 |
5 |
22 |
not dissolved |
According to this preliminary test the solubility of the test item in n-octanol was between 99 g/L and 203 g/L (without correction for the purity).
Calculation of the partition coefficient log Pow from the preliminary test
The partition coefficient Pow may be estimated from the saturation concentrations in n-octanol and water by the following equation:
Pow = cSn-octanol / cSwater
cS = saturation concentration in g/L
The estimated partition coefficient was calculated with the water solubility data (cs = 7.77 g/L (± 0.03 g/L)) and the data obtained for the preliminary solubility in n-octanol. It was calculated to be in the range of: 1.1 < log Pow < 1.4.
Also the program KOWWIN (part of EPI Suite) was used for calculating the log Pow of the test item. The calculated value was: 1.2. Therefore, according to the guidelines the partition coefficient n-octanol/water of the test item at room temperature was determined by the shake flask method.
Shake flask method
A specified amount of the test item was dissolved in 100 mL n-octanol (saturated with demin. water). 10 mL of this solution were added to six different flasks (experiment: 1A, 1B. 2A. 2B, 3A, 3B). Subsequently, different amounts of n-octanol (saturated with demin. water) and 20 mL demin. water (saturated with n-octanol) were added to the flasks. All mixtures were shaken for several minutes at ambient temperature (23 °C). After separation of the phases each phase was centrifuged (30 minutes at 23 °C and 15000 rpm) and the pH values of the aqueous phases were measured. For analytics the samples were prepared and subsequently the concentrations of the test item in the different phases were determined by HPLC.
Table 2: Test conditions and results of the shake flask method
Experiment |
1A |
1B |
2A |
2B |
3A |
3B |
Amount of test item / mg |
94.1 |
|||||
Concentration of the stock solution / mg/L |
941 |
|||||
Volume of added stock solution / mL |
10 |
10 |
10 |
10 |
10 |
10 |
Volume of added n-octanol / mL |
0 |
0 |
10 |
10 |
30 |
30 |
Volume of added demin. Water / mL |
20 |
20 |
20 |
20 |
20 |
20 |
pH of the aqueous phase at 23 °C |
6.7 |
6.4 |
6.7 |
6.4 |
6.1 |
6.0 |
Measured concentration in aqueous phase / mg/L |
0.85/0.85 |
0.90/0.90 |
0.52/0.52 |
0.45/0.45 |
0.23/0.23 |
0.23/0.23 |
Mean concentration in aqueous phase / mg/L* |
42.5 |
45.2 |
26.0 |
22.5 |
11.4 |
11.4 |
Measured concentration in n-octanol phase / mg/L |
6.81/6.81 |
8.30/8.30 |
4.22/4.22 |
4.35/4.37 |
2.18/2.18 |
2.26/2.26 |
Mean concentration in* n-octanol phase / mg/L |
681.1 |
829.9 |
422.0 |
436.2 |
218.1 |
226.2 |
* For the mean concentration the sample preparation (dilution) is taken into account.
The following partition coefficients are calculated from the measured and unrounded concentration values and not from the rounded values given in the table above.
Table 3: Partition coefficients of the shake flask method
Experiment |
Pow |
log Pow |
Average log Pow |
1A |
16.01 |
1 20 |
1.23 |
1B |
18.35 |
1.26 |
|
2A |
16.23 |
1.21 |
1 25 |
2B |
19.43 |
1.29 |
|
3A |
19 17 |
1.28 |
1.29 |
3B |
19.60 |
1.29 |
|
Mean value (experiment 1A to 3B) |
1.26 |
||
Standard deviation |
0.04 |
The six determined log Pow values are within a range of ± 0.3 units as requested by the guideline. The partition coefficient Pow of the test item was determined to be: log Pow = 1.3
Description of key information
The partition coefficient of the test item was determined to be 1.3 at 23 °C and pH 6.0 - 6.7 (reference 4.7-1).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.3
- at the temperature of:
- 23 °C
Additional information
A study was conducted in accordance with OECD TG 107 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the shake flask method. A stock solution of the test substance was prepared in n-octanol pre-saturated with water. Test vessels with octanol/water mixture in different ratios were shaken for several minutes. After separation of the phases each phase was centrifuged (30 minutes at 23 °C and 15000 rpm) and the pH values of the aqueous phases were measured. For analytics the samples were prepared and subsequently the concentrations of the test item in the different phases were determined by HPLC. The partition coefficient of the test item was determined to be 1.3 at 23 °C and pH 6.0 - 6.7 (reference 4.7-1).
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