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EC number: 268-776-5 | CAS number: 68140-14-7
- 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 March 2015 to 22 May 2015
- 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)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Purity: >95%; UVCB
Expiry Date: 31 January 2016 - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 0.3 - ca. 6.5
- Temp.:
- 20 °C
- pH:
- ca. 11
- Remarks on result:
- other: Complex mixture
- Key result
- Type:
- Pow
- Partition coefficient:
- ca. 2 - ca. 3.16
- Temp.:
- 20 °C
- pH:
- ca. 11
- Remarks on result:
- other: Complex mixture
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.86
- Temp.:
- 20 °C
- pH:
- ca. 11
- Remarks on result:
- other: Weighted mean value
- Details on results:
- Overall Log10Pow: <0.30 to >6.5
Partition coefficient: <2.0 to >3.16 x 10^6 - Conclusions:
- The partition coefficient was determined to be in the range in the range <2.0 to >3.16x106. Due to the nature of the substance, a UVCB, and the wide variation in measured retention times, a weighted mean Log Pow value was calculated to be 5.86 using data from the study report.
- Executive summary:
The partition coefficient of the test item was determined according to EU Method A.8/OECD guidelines 117. The overall Log Pow result was within a range from <0.30 to >6.5 reflecting the complex composition of the test item, and approximately 73% of these components exhibited a log Pow value of at least 3.0 using area normalisation. A weighted mean Log Pow value was calculated to be 5.86.
Reference
The mobile phase was adjusted to pH 11 to ensure each component was tested in its non-ionized form.The chromatography of the test item showed numerous sharp main peaks with well-defined and reproducible retention times. The complexity of the chemical composition of the test item required conditions of pH 11 but, based on the expected pKa values of the primary amine groups in the test item components, the LogPow range at pH 7 would be expected to lower than the results attained at pH 11.
There is a peak present in the chromatogram at approximately 1.9 minutes (the dead-time was 1.8 minutes), which accounts for approximately 27% of the test item when using area normalisation [Log Pow <0.3]. Approximately 73% of the components in the test item using area normalisation gave a log Pow value of at least 3.0.
Due to the nature of the substance, a UVCB, and the wide variation in measured retention times, a weighted mean of the partition coefficient was calculated and reported using data within the study. The results are shown in the table below. For reference, the following calculations were performed:
Mean logPow and % values are taken from the study report
Mean Pow values = 10^(Mean logPow)
‘Composition (%) x Pow’ = ‘Mean Pow’ x ‘Composition (%)’
‘Weighted mean’ = Sum of the ‘Composition (%) x Pow’ values / 100
‘Weighted logPow’ = log10(Weighted mean)
Mean logPow | Mean Pow | Composition (%) | Composition (%) x Pow |
0.3 | 2.00 | 27.2 | 54.27113497 |
2.31 | 204.17 | 0.2 | 40.83475889 |
3.24 | 1737.80 | <0.1 | - |
3.39 | 2454.71 | 0.1 | 245.4708916 |
3.54 | 3467.37 | 1.8 | 6241.263308 |
3.84 | 6918.31 | <0.1 | - |
3.99 | 9772.37 | 0.6 | 5863.423326 |
4.18 | 15135.61 | 0.7 | 10594.92874 |
4.29 | 19498.45 | 0.2 | 3899.6892 |
4.36 | 22908.68 | 0.2 | 4581.735306 |
4.44 | 27542.29 | 0.6 | 16525.37222 |
4.53 | 33884.42 | 2.2 | 74545.71435 |
4.64 | 43651.58 | 3.9 | 170241.1746 |
4.82 | 66069.34 | 36.3 | 2398317.216 |
5.14 | 138038.43 | 0.1 | 13803.84265 |
5.23 | 169824.37 | 0.8 | 135859.4922 |
5.31 | 204173.79 | 2.2 | 449182.3478 |
5.42 | 263026.80 | 0.8 | 210421.4394 |
5.55 | 354813.39 | <0.1 | - |
5.71 | 512861.38 | 0.1 | 51286.1384 |
5.92 | 831763.77 | <0.1 | - |
6.03 | 1071519.31 | <0.1 | - |
6.11 | 1288249.55 | 0.1 | 128824.9552 |
6.14 | 1380384.26 | <0.1 | - |
6.5 | 3162277.66 | 21.9 | 69253880.76 |
Weighted mean: | 729344.1007 | ||
Weighted logPow: | 5.86 |
Description of key information
The partition coefficient of the test item was determined according to EU Method A.8/OECD guidelines 117. The overall Log Powresult was within a range from <0.30 to >6.5 reflecting the complex composition of the test item, and approximately 73% of these components exhibited a log Pow value of >3.0 using area normalisation. Aweighted mean Log Pow value was calculated to be 5.86.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.86
- at the temperature of:
- 20 °C
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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