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EC number: 473-810-9 | CAS number: -
- 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:
- 26 September 2005 to 11 October 2005
- 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)
- Version / remarks:
- 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- 1992
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.595
- Temp.:
- 25 °C
- pH:
- 4
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.226
- Temp.:
- 25 °C
- pH:
- 4
- Details on results:
- The pH values of the aqueous phases at the end of the shaking were 4.0 ± 0.1 and solutions were colourless.
For each ratio value, the concentration of test material in each phase was in good agreement with the theoretical concentration of the stock solution. Thus, the test material was shown to have a Pow value of 0.595 and a log Pow value of -0.226 ± 0.026 at 25 ± 1 °C. - Conclusions:
- Under the conditions of the study, the partition coefficient (log Pow) was determined to be -0.226 ± 0.026 at 25 ± 1 °C.
- Executive summary:
The partition coefficient of the test material was investigated in a study which was performed in accordance with the standardised guidelines OECD 107 and EU Method A.8 under GLP conditions using the shake-flask method.
The partition coefficient was estimated to be -0.71 the PCKOC Program (v 1.67). In addition, the pKa of the test material were estimated to be -0.01 (H2L+/HL) and 6.59 (HL/L-).
For the definitive estimation, three series of duplicate measurements were performed in different volumes of a stock solution (in buffer pH = 4.0 pre-saturated with n-octanol) which were shaken with different volumes of n-octanol (pre-saturated with buffer pH = 4.0). After centrifugation, both organic and aqueous phases were analysed by HPLC with UV detection. The partition coefficients were calculated, for each ratio tested, from the measured concentration of test material in the organic and aqueous phases.
Under the conditions of the study, the Pow was determined to be 0.595 and the log Pow was determined to be -0.226 ± 0.026 at 25 ± 1 °C.
Reference
Table l: Estimation of Pow and log Pow of the test material
Assay |
Ratio (buffer/n-octanol) |
Aqueous phase |
|||||||
Concentration (µg/mL) |
V (mL) |
pH |
µg of test material |
||||||
Assay 1 |
Assay 2 |
Mean |
|||||||
1 |
1/2 |
263 |
243 |
253 |
25 |
4.01 |
6325 |
||
2 |
1/2 |
237 |
242 |
240 |
25 |
3.98 |
5988 |
||
3 |
1/1 |
328 |
317 |
323 |
50 |
4.01 |
16 125 |
||
4 |
1/1 |
310 |
332 |
321 |
50 |
4.00 |
16 050 |
||
5 |
2/1 |
389 |
390 |
390 |
50 |
3.99 |
19 475 |
||
6 |
2/1 |
406 |
409 |
408 |
50 |
3.96 |
20 375 |
||
|
|||||||||
Assay |
Ratio (buffer/n-octanol) |
n-Octanol phase |
|||||||
Concentration (µg/mL) |
V (mL) |
µg of test material |
|||||||
Assay 1 |
Assay 2 |
Mean |
|||||||
1 |
1/2 |
133 |
137 |
135 |
50 |
6750 |
|||
2 |
1/2 |
138 |
138 |
138 |
50 |
6900 |
|||
3 |
1/1 |
193 |
195 |
194 |
50 |
9700 |
|||
4 |
1/1 |
195 |
196 |
196 |
50 |
9775 |
|||
5 |
2/1 |
247 |
246 |
247 |
25 |
6163 |
|||
6 |
2/1 |
253 |
249 |
251 |
25 |
6275 |
|||
|
|||||||||
Assay |
Ratio (buffer/n-octanol) |
Total amount or test material (µg) |
Pow |
log Pow |
|||||
Experimental |
Theoretical* |
Bias (%) |
|||||||
1 |
1/2 |
13 075 |
12 600 |
4 |
0.534 |
-0.273 |
|||
2 |
1/2 |
12 888 |
12 600 |
2 |
0.576 |
-0.239 |
|||
3 |
1/1 |
25 825 |
25 200 |
2 |
0.602 |
-0.221 |
|||
4 |
1/1 |
25 825 |
25 200 |
2 |
0.609 |
-0.215 |
|||
5 |
2/1 |
25 638 |
25 200 |
2 |
0.633 |
-0.199 |
|||
6 |
2/1 |
26 650 |
25 200 |
6 |
0.616 |
-0.210 |
|||
Mean |
0.595 |
-0.226 |
|||||||
Standard deviation |
0.035 |
0.026 |
*504 µg/mL of test material in the mother solution.
Bias: Deviation from theoretical value
Description of key information
Under the conditions of the study, the Pow was determined to be 0.595 and the log Pow was determined to be -0.226 ± 0.026 at 25 ± 1 °C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.226
- at the temperature of:
- 25 °C
Additional information
The partition coefficient of the test material was investigated in a study which was performed in accordance with the standardised guidelines OECD 107 and EU Method A.8 under GLP conditions using the shake-flask method. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).
The partition coefficient was estimated to be -0.71 the PCKOC Program (v 1.67). In addition, the pKa of the test material were estimated to be -0.01 (H2L+/HL) and 6.59 (HL/L-).
For the definitive estimation, three series of duplicate measurements were performed in different volumes of a stock solution (in buffer pH = 4.0 pre-saturated with n-octanol) which were shaken with different volumes of n-octanol (pre-saturated with buffer pH = 4.0). After centrifugation, both organic and aqueous phases were analysed by HPLC with UV detection. The partition coefficients were calculated, for each ratio tested, from the measured concentration of test material in the organic and aqueous phases.
Under the conditions of the study, the Pow was determined to be 0.595 and the log Pow was determined to be -0.226 ± 0.026 at 25 ± 1 °C.
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