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EC number: 201-116-6 | CAS number: 78-42-2
- 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:
- 05 April 2016 to 21 September 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- The study was conducted in accordance with international guidelines and in accordance with GLP. All relevant validity criteria were met.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.23 Partition Coefficient (1-Octanol/Water): Slow-Stirring Method
- Version / remarks:
- January 2014
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Version / remarks:
- 23 March 2006
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- slow-stirring method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- mass spectrometry
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.26
- Temp.:
- 25 °C
- pH:
- ca. 7
- Details on results:
- VALIDATION:
The linearity of the detector response with respect to concentration was assessed over relevant concentration ranges for each matrix analyzed during the determination of partition coefficient. In each case, the results were satisfactory with a correlation coefficient of at least 0.99 being obtained.
Recovery of analysis of the aqueous phase sample extraction procedure was assessed and proved adequate for the test. At a nominal concentration of 0.4 mg/L, a mean percentage recovery of 102 % was obtained (n = 5, range 96.2 to 109%, RSD = 5.09%).
DISCUSSION
The solubility of the test item in n-octanol was confirmed to be greater than a nominal concentration of 70 g/L. Therefore the nominal stock solution concentration of 40 g/L satisfied the guideline requirements of being below 70% saturation concentration in n-octanol and below 0.1 M.
No peak was detected for the test item on analysis of any of the aqueous phase samples. Therefore a limit value has been used for the aqueous phase concentrations to allow calculation of the partition coefficient results. This limit value originated from the lowest standard used within the aqueous linearity with the concentration factor of the samples applied, supplying a limit of 0.02 mg/L. The use of a limit value therefore gives a lower limit of Pow. - Conclusions:
- The partition coefficient of the test item was determined as follows:
Log Pow = >6.26
Partition Coefficient (Pow) = >1.82E+06 - Executive summary:
The partition coefficient (Pow) of the test item at 25.0 ± 0.5 °C was determined using a slow-stirring method designed to be compatible with Method A.23, 24 January 2014, and Method 123 of the OECD Guidelines for Testing of Chemicals, 23 March 2006.
Analysis in both phases were conducted with a GC-MS validated method. The test item could not be detected in the aqueous phase, therefore the result is expressed as a limit value. pH was measured as ca 7.
The partition coefficient of the test item was determined as follows:
Log Pow = >6.26
Partition Coefficient (Pow) = >1.82E+06
Reference
The sampling times, analyzed concentration (mg/L) of the respective phases, aqueous phase pH and resulting partition coefficient values (as log10 Pow) are shown in the following tables. The mean stock solution concentration on analysis was 4.09 x 10^4 mg/L.
Table 1. Vessel 1
Sample Number | Equilibration Time (hours) | Organic Phase Concentration (mg/L) | Aqueous Phase Concentration (mg/L) | Aqueous Phase pH | Log Pow |
1 | 48.67 | 3.92E+04 | <0.02 | 7.3 | >6.29 |
2 | 72.50 | 3.87E+04 | <0.02 | 6.9 | >6.29 |
3 | 94.08 | 3.79E+04 | <0.02 | 7.1 | >6.28 |
4 | 99.25 | 4.16E+04 | <0.02 | 7.3 | >6.32 |
5 | 166.33 | 3.83E+04 | <0.02 | 6.9 | >6.28 |
6 | 171.42 | 4.09E+04 | <0.02 | 7.0 | >6.31 |
7 | 190.08 | 3.72E+04 | <0.02 | 6.9 | >6.27 |
8 | 195.25 | 3.69E+04 | <0.02 | 6.7 | >6.27 |
9 | 219.17 | 3.87E+04 | <0.02 | 6.8 | >6.29 |
Table 2. Vessel 2
Sample Number | Equilibration Time (hours) | Organic Phase Concentration (mg/L) | Aqueous Phase Concentration (mg/L) | Aqueous Phase pH | Log Pow |
1 | 190.08 | 3.90E+04 | <0.02 | 7.0 | >6.29 |
2 | 195.25 | 3.97E+04 | <0.02 | 6.8 | >6.30 |
3 | 214.00 | 3.87E+04 | <0.02 | 6.8 | >6.29 |
4 | 219.17 | 3.89E+04 | <0.02 | 7.0 | >6.29 |
Table 3. Vessel 3
Sample Number | Equilibration Time (hours) | Organic Phase Concentration (mg/L) | Aqueous Phase Concentration (mg/L) | Aqueous Phase pH | Log Pow |
1 | 190.08 | 3.90E+04 | <0.02 | 6.9 | >6.29 |
2 | 195.25 | 3.67E+04 | <0.02 | 6.7 | >6.26 |
3 | 214.00 | 3.88E+04 | <0.02 | 6.8 | >6.29 |
4 | 219.17 | 3.89E+04 | <0.02 | 6.9 | >6.29 |
Table 4. Validation of Analytical Method
Analysis | Matrix | Nominal Concentration Range (mg/L) | Correlation Coefficient (r) |
Stock solution and organic phases | Acetonitrile: water saturated n-octanol (49:1 v/v) | 300 to 1.25E+03 | 0.996 |
Aqueous Phases | Iso-octane | 0.1 to 2.0 | 0.990 |
Description of key information
n-Octanol/Water Partition Coefficient = >1.82E+06 (Log Pow = >6.26) (25.0 °C, pH ca 7); OECD 123; Jein (2016)
Key value for chemical safety assessment
Additional information
In a single key study, the partition coefficient (Pow) of the test item at 25.0°C was determined, under GLP, according to EU A.23 and OECD 123 guidelines, using a slow-stirring method. Three vessels were prepared, and both octanol and aqueous phases were analysed by GC-MS method. The pH of the aqueous phase was recorded.
The partition coefficient of the test item was determined as follows:
Log Pow = >6.26 (25°C, pH ca 7)
Partition Coefficient (Pow) = >1.82E+06
As the result is a limit value, it was not retained as key value for CSA (no > sign allowed).
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