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EC number: 268-655-7 | CAS number: 68132-91-2
- 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:
- May 19, 2016 - August 12, 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Principles of method if other than guideline:
- Preliminary visual estimation of the n-octanol solubility
In a simple preliminary test mixtures of n-octanol and test item are prepared and visual assessed.
Main test: n-Octanol solubility of the test item
The saturation concentration of the test item in n-octanol is determined by means of the flask method (based the European Commission Regulation (EC) No. 440/2008, A.6. water solubility and the OECD Guideline 105). For the final calculation of the partition coefficient the water solubility of the test item determined in project 20160154.03 is used.
The quantity of test item necessary to saturate the desired volume of n-octanol is estimated from the preliminary visual test. About five times of the estimated solubility is weighed into each of three glass vessels fitted with glass stoppers. After adding a defined volume of n-octanol the batches are stirred at 30 °C in tightly closed flasks for different times (24 h, 48 h and 72 h). After equilibration (further stirring for 24 h at 20 °C) the suspensions are taken and prepared for the analytical determination.
Another experiment is performed according to this procedure but without test item (“blank”). - 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:
- < -6.6
- Temp.:
- 20 °C
- Remarks on result:
- not determinable
- Remarks:
- test substance is highly water soluble
- Executive summary:
The partition coefficient (n-octanol/water) was estimated based on the ratio of the individual solubilities of the test item in water and n-octanol. The solubilities were determined according to the “flask method”. The partition coefficientlog Powof the test item at 20 °C was determined to be:
log POW< -6.6
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.
Table4: 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 |
0.9 |
10 |
10 |
2 |
not dissolved |
90 |
100 |
16.5 |
not dissolved |
According to this preliminary test the solubility of the test item in n-octanol was below 90 mg/L (without correction for the purity).
Calculation of the partition coefficient log POWfrom the preliminary test
The partition coefficient POWmay be estimated from the saturation concentrations in n-octanol and water.
The estimated partition coefficient was calculated with the water solubility data determined in project 20160154.03 (cS = 205 g/L). It was calculated to be: log POW < -3.4.
Also the program KOWWIN (part of EPI Suite) was used for calculating the log POWof the test item. The calculated value was -2.7.
Due to the calculations the partition coefficient was estimated based on the ratio of the solubilities in water and octanol. The octanol solubility was determined using the flask method.
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 project 20160154.03) according to equation (1).
The n-octanol solubility was calculated from the measured and unrounded concentration values and not from the rounded values given in Table 5.
Table 5: 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 |
4.4 |
4.0 |
4.4 |
-- |
Amount of octanol / mL |
50 |
50 |
50 |
50 |
Stirring time at 30 °C / h |
24 |
48 |
72 |
72 |
Aliquot of the flasks /mL |
4 |
4 |
4 |
4 |
Volume of the aqueous phase used for the extraction / mL |
1 |
1 |
1 |
1 |
Concentration factor |
4 |
4 |
4 |
4 |
Aliquot of extracted phase / mL |
0.5 |
0.5 |
0.5 |
-- |
Dilution factor |
2 |
2 |
2 |
2 |
Measured concentration / mg/L |
< 0.09954 / < 0.09954 |
< 0.09954 / < 0.09954 |
< 0.09954 / < 0.09954 |
-- / -- |
Mean concentration / mg/L |
< 0.09954 |
< 0.09954 |
< 0.09954 |
-- |
n-Octanol solubility / µg/L |
< 50 |
< 50 |
< 50 |
-- |
The n-octanol solubility of the test item at 20 °C was determined to be< 50 µg/L.
Calculation of the partition coefficient log POWfrom the individual solubilities
In theproject 20160154.03 the water solubility of the test item at 20 °C was determined to be 205 g/L (± 30 g/L). Within this project the n-octanol solubility of the test item at 20 °C was determined to be< 50 µg/L.
The partition coefficient POWwas estimated from the individual solubility in n-octanol and water.
The partition coefficient POWof the test item was determined to be: log POW< -6.6
Description of key information
The partition coefficient (n-octanol/water) was estimated based on the ratio of the individual solubilities of the test item in water and n-octanol. The solubilities were determined according to the “flask method”.
The partition coefficientlog Powof the test item at 20 °C was determined to be:
log POW< -6.6
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -6.6
- at the temperature of:
- 20 °C
Additional information
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