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EC number: 700-890-7 | CAS number: 503614-91-3
- 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:
- Between 15 February 2012 and 03 March 2012.
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- - using the shake-flask method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.
- Deviations:
- no
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- using the shake-flask method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 172
- Temp.:
- 22.8 °C
- Remarks on result:
- other: The partition coefficient of the test item has been determined to be 172 at 22.8 ± 1.0 °C, log10 Pow 2.23.
- Details on results:
- Due to the tabular nature of this information & to retain the integrity & coherence of the original Harlan Laboratories Ltd. Study report please see section “Any other information on results incl. tables”
- Conclusions:
- The partition coefficient of the test item has been determined to be 172 at 22.8 ± 1.0 °C, log10 Pow 2.23.
- Executive summary:
The determination was carried out using the shake-flask method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.
A preliminary assessment of the partition coefficient was calculated based on fragment constant methodology using KOWWIN v1.67a (Sept 2008) © 2000 U.S. Environmental Protection Agency based on information on the test item provided by the Sponsor.
The calculation method is based on the theoretical fragmentation of the molecule into substructures for which reliable log Powincrements are known. The log Powis obtained by summing the fragment values and the correction terms for intramolecular interactions.
To conclude the partition coefficient of the test item has been determined to be 172 at 22.8±1.0°C,
log10Pow2.23.
Reference
Results
Preliminary assessment
The log10Powwas calculated to be: 3.64. The full KOWWIN calculation is presented in Appendix 3 - Attachment 2.
Please see Attachment 3 for the Typical Chromatography.
The mean peak are asobtained for the standard, stock and sample solutions are shown in the following two tables:
Table 3.12 – Organic Phase
Solution |
Mean PeakArea |
Standard 41.0 mg/L |
5.9154 x 106 |
Standard 40.8 mg/L |
5.7112 x 106 |
Sample 1 |
5.4480 x 106 |
Sample 2 |
5.4327 x 106 |
Sample 3 |
5.3603 x 106 |
Sample 4 |
5.4458 x 106 |
Sample 5 |
5.3423 x 106 |
Sample 6 |
5.4337 x 106 |
Stock solution A |
5.6138 x 106 |
Stock solution B |
5.5347 x 106 |
Table 3.13– Aqueous Phase
Solution |
Mean PeakArea |
Standard 5.10 mg/L |
7.1811 x 105 |
Standard 5.09 mg/L |
7.2396 x 105 |
Sample 1 |
1.6659 x 105 |
Sample 2 |
1.8634 x 105 |
Sample 3 |
1.8534 x 105 |
Sample 4 |
1.8529 x 105 |
Sample 5 |
1.3520 x 105 |
Sample 6 |
1.1427 x 105 |
The analysed concentration (mg/L) and weights (mg) for the respective phases are shown in the following table:
Table 3.14
Sample Number |
Organic Phase |
Aqueous Phase |
% Recovery |
|||
Analysed Concentration (mg/L) |
Weight (mg)† |
Analysed Concentration (mg/L) |
Weight (mg)† |
pH |
||
1 |
383 |
28.7 |
2.35 |
0.176 |
6.8 |
98.3 |
2 |
382 |
28.7 |
2.63 |
0.197 |
7.3 |
98.1 |
3 |
377 |
13.9 |
2.62 |
0.194 |
7.3 |
97.5 |
4 |
383 |
17.2 |
2.62 |
0.236 |
7.2 |
99.0 |
5 |
376 |
10.5 |
1.91 |
0.214 |
7.1 |
97.8 |
6 |
382 |
8.41 |
1.61 |
0.142 |
7.3 |
99.1 |
pH of n-octanol saturated water: 6.9
Temperature: 22.8 ± 1.0
°C
The partition coefficient determined for each sample is shown in the following table:
Table 3.15
Sample Number |
Organic/Aqueous Volume Ratio |
Partition Coefficient |
Log10Pow |
Mean Partition Coefficient |
1 |
1:1 |
163 |
2.21 |
154 |
2 |
145 |
2.16 |
||
3 |
1:2 |
144 |
2.16 |
145 |
4 |
146 |
2.17 |
||
5 |
1:4 |
197 |
2.29 |
217 |
6 |
237 |
2.37 |
Mean Pow : 172 log10Pow: 2.23 Powstandard deviation : 37.6
† From analysis of the respective phase
Validation
Organic phases: The linearity of the detector response with respect to concentration was assessed over the concentration range of 0 to 102 mg/L. This was satisfactory with a correlation coefficient (r2) of 1.000 being obtained.
Aqueous phases: The linearity of the detector response with respect to concentration was assessed over the concentration range of 0 to 22 mg/L. This was satisfactory with a correlation coefficient (r2) of 1.000 being obtained.
Description of key information
The partition coefficient of the test item has been determined to be 172 at 22.8 ± 1.0 °C, the log10 Pow is 2.23.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.23
- at the temperature of:
- 22.8 °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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