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EC number: 476-720-8 | CAS number: 768-35-4
- 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:
- 28.10.2016 - 13.12.2016
- 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:
- 2
- Temp.:
- 23 °C
- pH:
- 7
- Conclusions:
- The logPow of the test substance was determined to be 2.0 at 23 °C and pH 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. Preliminary tests were performed to determine the solubility of the test item in n-octanol. The solubility of the test item in n-octanol was between 273 mg/L and 894 mg/L. Based on this result and the water solubility of 27.1 g/L a logPow of 1.0 - 1.5 was calculated. Using EpiSuite the logPow was estimated to be 1.89. Based on this information the shake flash method was performed. In order to meet the requirements of the guideline to perform the shake flask method with the non-ionized form of the test item (free base), the shake flask method was done in buffer solution at pH 7: KH2P04, c = 0.05 mol (adjusted with NaOH to pH = 7). A specified amount of the test item was dissolved in 100 mL n-octanol (saturated with buffer solution). 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 buffer solution) and 20 mL buffer solution (pH 7, 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. The concentrations of the test item in the different phases were determined by HPLC. The partition coefficient logPow was determined to be 2.0.
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 |
Added volume |
Total volume of |
Stirring time / min |
Appearance of mixture |
104.2 |
10 |
10 |
0 |
directly dissolved |
605.0 |
- |
10 |
30 |
dissolved |
1691 |
- |
10 |
20 |
dissolved |
2732 |
- |
10 |
30 |
dissolved |
8972 |
- |
10 |
120 |
not dissolved |
According to this preliminary test the solubility of the test item in n-octanol was between 273 mg/L and 894 mg/L.
Calculation of the partition coefficient logPow 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 = cS (n-octanol) / cS (water)
c = saturation concentration in g/L
The estimated partition coefficient was calculated with the water solubility previously determined (cS = 27.1 g/L) and the solubility in n-octanol obtained in the preliminary test. It was calculated to be: logPow = 1.0 to 1.5.
Also the program KOWWIN (part of EPI Suite) was used for calculating the logPow of the test item. The calculated value was 1.89.
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
In order to meet the requirements of the guideline to perform the shake flask method with the non-ionized form of the test item (free base), the shake flask method was done in buffer solution at pH 7: KH2P04, c = 0.05 mol (adjusted with NaOH to pH = 7). A specified amount of the test item was dissolved in 100 mL n-octanol (saturated with buffer solution). 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 buffer solution) and 20 mL buffer solution (pH 7, 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. 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 |
129.2 |
|||||
Concentration of the stock |
0.009 |
|||||
Volume of added stock |
10 |
10 |
10 |
10 |
10 |
10 |
Volume of added n-octanol |
0 |
0 |
10 |
10 |
30 |
30 |
Volume of added buffer |
20 |
20 |
20 |
20 |
20 |
20 |
pH of the aqueous phase |
7.0 |
7.1 |
7.0 |
7.1 |
7.0 |
7.1 |
Measured concentration in |
0.61 / 0.61 |
0.62 / 0 62 |
0.31 / 0.30 |
0.29 / 0.30 |
0.14 / 0.15 |
0.14 / 0.14 |
Mean concentration in |
12.1 |
12.4 |
6.11 |
596 |
2.88 |
2.87 |
Measured concentration in |
0.14 / 0.14 |
0.14 / 0.13 |
0.07 / 0.07 |
0.07 / 0.07 |
0.04 / 0.03 |
0.04 / 0.03 |
Mean concentration in* |
1.13 |
1.09 |
0.56 |
0.58 |
0.27 |
0.28 |
* For the mean concentration the sample preparation (dilution) was taken into account.
The following partition coefficients were calculated from the measured and unrounded concentration values.
Table 3: Partition coefficients of the shake flask method at pH 7
Experiment |
Pow |
logPow |
Average logPow |
1A |
92.7433 |
1.97 |
1.96 |
1B |
87.8618 |
1.94 |
|
2A |
92.5558 |
1.97 |
1.98 |
2B |
97.4955 |
1.99 |
|
3A |
94.7724 |
1.98 |
1 98 |
3B |
96.7936 |
1.99 |
|
Mean value (experiment 1A to 3B) |
2.0 |
||
Standard deviation |
< 0.1 |
The six determined logPow values were 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 = 2.0
Description of key information
The logPow of the test substance was determined to be 2.0 at 23 °C and pH 7.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2
- 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. Preliminary tests were performed to determine the solubility of the test item in n-octanol. The solubility of the test item in n-octanol was between 273 mg/L and 894 mg/L. Based on this result and the water solubility of 27.1 g/L a logPow of 1.0 - 1.5 was calculated. Using EpiSuite the logPow was estimated to be 1.89. Based on this information the shake flash method was performed. In order to meet the requirements of the guideline to perform the shake flask method with the non-ionized form of the test item (free base), the shake flask method was done in buffer solution at pH 7: KH2P04, c = 0.05 mol (adjusted with NaOH to pH = 7). A specified amount of the test item was dissolved in 100 mL n-octanol (saturated with buffer solution). 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 buffer solution) and 20 mL buffer solution (pH 7, 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. The concentrations of the test item in the different phases were determined by HPLC. The partition coefficient logPow was determined to be 2.0 at 23 °C and pH 7 (reference 4.7-1).
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