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EC number: 226-827-9 | CAS number: 5495-84-1
- 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:
- 03 July 2017 to 04 July 2017
- 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:
- 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.59
- Temp.:
- 20 °C
- Remarks on result:
- other: ± 0.01
- Key result
- Type:
- Pow
- Partition coefficient:
- 389 477
- Temp.:
- 20 °C
- Remarks on result:
- other: ± 2749
- Details on results:
- PRELIMINARY TEST
- The preliminary test at room temperature showed, that the octanol solubility of the test material was between 24.0 and 43.2 g/L. The observations of the preliminary test are summarised in Table 2.
- With the water solubility of < 9.54 mg/L (determined in the preliminary test of another study) and the solubility in octanol of 24.0 to 43.2 g/L, determined from this preliminary test, the partition coefficient can be estimated to be between 3.4 and 3.7.
- For the determination of the log Pow at this value the HPLC method is recommended and carried out.
MAIN TEST
- After the measurements of the retention times tR the log k values of the reference materials were plotted as a function of their log Pow values. The partition coefficient of the test material was obtained by interpolation of the calculated capacity factor on the calibration graph of the reference materials.
- The first measurement and the linear regression of the calibration graph leads to an equation for the log Pow of: log Pow = 4.486 · log k + 3.604
Correlation coefficient r = 0.9897
- The second measurement and the linear regression of the calibration graph leads to an equation for the log Pow of: log Pow = 4.435 · log k + 3.621
Correlation coefficient r = 0.9889
- With the determined regression coefficients a and b, the log Pow of the test material can be calculated for both measurements.
- The test material has a partition coefficient at 20 °C of log Pow = 5.59 ± < 0.01 - Conclusions:
- Under the conditions of this study the test material has a partition coefficient at 20 °C of log Pow = 5.59 ± < 0.01 (Pow = 389477).
- Executive summary:
The partition coefficient of the test material was assessed in accordance with the standardised guidelines OECD 117 and EU Method A.8 under GLP conditions.
The partition coefficient of the test material was estimated by performance of preliminary tests and using the equation:
Pow = (cn–octanol) / cwater.
The preliminary test at room temperature showed, that the octanol solubility of the test material was between 24.0 and 43.2 g/L. With the water solubility of < 9.54 mg/L (determined in the preliminary test of another study) and the solubility in octanol of 24.0 to 43.2 g/L, determined from this preliminary test, the partition coefficient can be estimated to be between 3.4 and 3.7. For the determination of the log Pow at this value the HPLC method is recommended and was therefore carried out. The main test was performed by isocratic elution with acetonitrile/water in a ratio of 75: 25 %.
After the measurements of the retention times tR the log k values of the reference materials were plotted as a function of their log Pow values. The partition coefficient of the test material was obtained by interpolation of the calculated capacity factor on the calibration graph of the reference materials.
Under the conditions of this study the test material has a partition coefficient at 20 °C of log Pow = 5.59 ± < 0.01 (Pow = 389477).
Reference
Table 2: Retention times of the test material
Test material |
tR |
k |
log k |
log Pow |
Pow |
1st measurement |
8.340 |
2.775 |
0.443 |
5.59 |
391421 |
2nd measurement |
8.345 |
2.777 |
0.444 |
5.59 |
387534 |
mean value |
5.59 |
389477 |
|||
standard deviation |
< 0.01 |
2749 |
Description of key information
Under the conditions of this study the test material has a partition coefficient at 20 °C of log Pow = 5.59 ± < 0.01 (Pow = 389477).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.59
- at the temperature of:
- 20 °C
Additional information
The partition coefficient of the test material was assessed in accordance with the standardised guidelines OECD 117 and EU Method A.8 under GLP conditions.
The partition coefficient of the test material was estimated by performance of preliminary tests and using the equation:
Pow = (cn–octanol) / cwater.
The preliminary test at room temperature showed, that the octanol solubility of the test material was between 24.0 and 43.2 g/L. With the water solubility of < 9.54 mg/L (determined in the preliminary test of another study) and the solubility in octanol of 24.0 to 43.2 g/L, determined from this preliminary test, the partition coefficient can be estimated to be between 3.4 and 3.7. For the determination of the log Pow at this value the HPLC method is recommended and was therefore carried out. The main test was performed by isocratic elution with acetonitrile/water in a ratio of 75: 25 %.
After the measurements of the retention times tR the log k values of the reference materials were plotted as a function of their log Pow values. The partition coefficient of the test material was obtained by interpolation of the calculated capacity factor on the calibration graph of the reference materials.
Under the conditions of this study the test material has a partition coefficient at 20 °C of log Pow = 5.59 ± < 0.01 (Pow = 389477).
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