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EC number: 212-773-3 | CAS number: 868-18-8
- 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:
- 17 November-11 December 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- Partition coefficient of the test item was calculated based on the ratio of its water solubility and its octanol solubility (based on OECD 105).
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: Based on determination of ratio n-octanol solubility vs. aqueous solubility. Solubility determination accordingto OECD guideline 105, determination of octanol solubuility based on principle of OECD guideline 105.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Principles of method if other than guideline:
- Estimation based on determination of individual solubilities in n-octanol and water. The individual solubities are conducted according to guideline EU Method A.6 and OECD guideline 105 for water solubilities and based on these guidelines for n-octanol solubility determination.
- GLP compliance:
- no
- Type of method:
- other: Based on determination of ratio n-octanol solubility vs. aqueous solubility. Solubility determination accordingto OECD guideline 105, determination of octanol solubuility based on principle of OECD guideline 105.
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Storage conditions: ambient temperature (10 to 30 °C)
- Analytical method:
- other: atomic absorption spectroscopy (AAS)
- Key result
- Type:
- log Pow
- Partition coefficient:
- -4.5
- Temp.:
- 20 °C
- Remarks on result:
- other: pH was not controlled
Reference
Results and method
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 volumeof n-octanol / mL |
Total volume of n-octanol /mL |
Stirring time /h |
Appearance of mixture |
7.5 |
1 |
1 |
2 |
Not dissolved |
9 |
10 |
19 |
Not dissolved |
|
90 |
100 |
3.5 |
Not dissolved |
According to this preliminary test the solubility of the test item in n-octanol is at least below 0.075 g/L (without correction for the purity).
Calculation of thepartition 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 = Csoctanol/Cswater (1)
where, cs= saturation concentration in g/L
The estimated partition coefficient was calculated with the water solubility data determined in the preliminary test in test reoport reference [4.8 -1] (Cs= 200 g/L) and the data reported above. It was calculated to be: log Pow< -3.4.
Determination of the solubility in n-octanol: Flask method
The individual saturation solubility of the test item in n-octanol, based on the flask method described in the OECD guideline 105, was performed within this study. After that, the partition coefficient was estimated based on the ratio of the test item solubility in n-octanol and water (determined in test report reference [4.8 -1]) according to equation (1).
The data for the evaluation are given in Table 2.
Table 2: n-Octanol solubility experiments of the test item
Experiment |
24 h experiment |
48 h experiment |
72 h experiment |
blank experiment (72 h) |
Amount of test item / mg |
13.9 |
12.0 |
11.7 |
- |
Amount of octanol / mL |
30 |
30 |
30 |
30 |
Stirring time at 30 °C / h |
24 |
48 |
72 |
72 |
Measured concentration sodium / mg/L |
3 |
2 |
1 |
1 |
n-Octanol solubility / mg/L |
15 |
10 |
5 |
5 |
The results of the n-octanol solubility showed a standard deviation of 50% and the result of the blank experiment was in the same order of magnitude. As a conservative approach the highest solubility was taken as final result. The maximum n-octanol solubility of the test item at 20 °C was determined to be 15mg/L.
Calculation of the partition coefficient logPow from the individual solubilities
In the test report reference [4.8 -1] the water solubility of the test item at 20 °C was determined to be 500 g/L. Within this project the n-octanol solubility of the test item at 20 °C was determined to be 15 mg/L.
The partition coefficient Pow was estimated from the individual solubility in n-octanol and water by the equation (1).
The partition coefficient Pow of the test item was determined to be:
logPow = -4.5
The results of the n-octanol solubility showed a standard deviation of 50%.However it can assumed that the n-octanol solubility of the test item is in any case considerably lower than its water solubility and hence the logPow will be <0.
Description of key information
log POW= -4.5 at 20 °C ( Partition coefficient of the test item was calculated based in the ratio of its water solubility and its octanol solubility (based on OECD 105))
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -4.5
- at the temperature of:
- 20 °C
Additional information
The partition coefficient of the test substance is estimated based on the ratio of its water solubility and octanol solubility, because the available test methods are not applicable for substance, which has a logPow value lower than -2.
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