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EC number: 944-817-9 | CAS number: 244626-73-1
- 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
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- Toxicological Summary
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- 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:
- From March 12 to April 09, 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- The study was conducted according to an internationally recognised method, and under GLP. No deviation affected the quality of the study. The test substance composition is adequately characterised. Therefore full validation applies.
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- no
- Principles of method if other than guideline:
- Not applicable
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- inspected on September 14, 2010 / signed on February 07, 2011
- Type of method:
- slow-stirring method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Storage condition of test material: Stored in container tightly closed and in a cool, well-ventilated area.
- Analytical method:
- liquid chromatography
- mass spectrometry
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.99
- Temp.:
- 25 °C
- pH:
- >= 5 - <= 8
- Details on results:
- - The average 1-octanol/water partition coefficient expressed as the log POW value of the test item determined at a temperature of 25.0 °C was 4.994 in combination with a standard error σlog POW,Av of 0.018:
log POW,Av = 4.994 ± 0.018
- The 1-octanol/water partition coefficient POW was estimated to log POW = 5.39; the deviation of the determined from this estimated value were thus -0.40. - Conclusions:
- The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow > 4).
- Executive summary:
The partition coefficient (log Pow) of the test substance was measured under GLP according OECD 123 guideline, slow-stirring method.
A preliminary assay was conducted with a single vessel, to determine the equilibration time, which was reached from two days. In the main test, three vessels were prepared, and four samples were taken in each phase after equilibration at 25 °C, between 47 and 89 hours. The concentrations were measured in each phase with LC-MS/MS fully validated analysis method.
The overall average log Kow was calculated, weighted for the variance, to 4.99 (at 25°C).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- December 05, 2008
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- The study was conducted according to an internationally recognised method, and under GLP. Test substance is considered adequately characterised. Validation applies, with minor restrictions due to technical inaccuracies.
- 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
- Principles of method if other than guideline:
- Not applicable
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Swiss GLP compliance programme (inspected on November 15 and 16, 2006 / signed on March 29, 2007
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Storage condition of test material: Refrigerator (between 0 and 10 °C under nitrogen)
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 4.91
- Temp.:
- 30 °C
- pH:
- 6
- Details on results:
- Partition coefficient of sample:
Mean log10Pow: 4.91
Partition coefficient: 8.13 x 10^4
- The test material containing no dissociating functional groups, testing was therefore carried out at neutral pH. - Conclusions:
- The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow > 4).
- Executive summary:
The partition coefficient of the test substance was measured under GLP according to the OECD 117/EU A8 guideline, HPLC method. The system was calibrated with 6 reference substances, and the result for the sample was interpolated from the linear regression.
Partition coefficient (log Pow) = 4.91 at 30°C.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- From January 31 to October 01, 2008
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- The study was conducted according to an internationally recognised method, and under GLP. The test substance is considered adequately characterised. Validation applies, with minor restrictions due to technical inaccuracies.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Principles of method if other than guideline:
- Not applicable
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- UK GLP Compliance Programme (inspected on August 21, 2007/ signed on October 15, 2007)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Storage condition of test material: Approximately 4 °C in the dark, under nitrogen.
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 5.25
- Temp.:
- 30 °C
- pH:
- 6.5 - 6.8
- Details on results:
- Partition coefficient of sample:
Mean log10Pow:: 5.25
Partition coefficient: 1.77 x 10^5 - Conclusions:
- The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow > 4).
- Executive summary:
The partition coefficient of the test substance was measured under GLP according to the OECD 117/EU A8 guideline, HPLC method.The system was calibrated with 6 reference substances, and the result for the sample was interpolated from the linear regression.
Partition coefficient (log10Pow) = 5.25 at 30.0°C
Referenceopen allclose all
Table 4.7/1: Equilibrium test
Equilibration time (h) |
log Pow |
47.00 |
4.999 |
66.50 |
4.984 |
73.25 |
5.010 |
89.25 |
4.978 |
95.00 |
4.995 |
163.25 |
4.996 |
The mean log Pow determined during the equilibrium test was 4.994 with a RSD of 0.23 %.
The slope was not significantly different from 0, indicating that equilibrium was already reached after 47 hours.
Table 4.7/2: Main tests
Determined log POW,i values of the experimental units |
|||
Sampling / time point |
Experimental unit I |
Experimental unit II |
Experimental unit III |
1 |
5.015 |
4.995 |
5.003 |
2 |
4.991 |
4.975 |
4.968 |
3 |
5.021 |
4.992 |
5.020 |
4 |
5.001 |
4.979 |
5.025 |
Statistical values of the logPOW,i values of the 3 experimental units |
|||
Mean, Avi |
5.0068 |
4.9853 |
5.0042 |
Variance, VAR |
0.000191 |
0.000096 |
0.000664 |
Standard deviation, SD |
0.0138 |
0.0098 |
0.0258 |
Rel. standard deviation, RSD% |
0.28 |
0.20 |
0.51 |
The state of equilibrium was also checked. The weighted average log Pow was calculated to be 4.994, with a weighted standard error of 0.018.
Preliminary estimate
Approximate Pow: 2.45 x 105
Log10Powestimate: 5.39
Definitive test
Regression parameters: log Pow = 5.9170 x log k + 3.0388 (r = 0.9815)
Table 4.7/1: Partition coefficient of sample
|
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
Mean RT |
STD |
CV% |
K |
Log10K |
Log10Pow |
|
(min) |
(min) |
(min) |
(min) |
(min) |
(min) |
|
|
|
|
|
(To) Dead time |
3.89 |
3.89 |
3.89 |
3.89 |
3.89 |
3.89 |
0.00 |
0.00% |
0.00 |
- |
- |
Test item |
11.94 |
11.96 |
11.93 |
11.94 |
11.94 |
11.94 |
0.01 |
0.09% |
2.070 |
0.316 |
4.91 |
RT = Retention time
Mean RT = = Mean retention time
STD = standard deviation
CV= coefficient of variation
Mean log10Pow: 4.91
Partition coefficient: 8.13 x 104
Preliminary estimate:
Approximate solubility in n-octanol: >12.5 g/L
Approximate solubility in water: 1.7 x 10-2 g/L
Approximate Pow: >758
Log10Pow: >2.88
Definitive test:
Regression parameters:
Determination 1: log Pow = (log k + 0.586) / 0.253 (r = 0.985)
Determination 2: log Pow = (log k + 0.411) / 0.275 (r = 0.990)
Table 4.7/1: Partition coefficient of sample
Determination |
Partition coefficient |
Log10Pow |
Mean Partition coefficient |
Mean Log10Pow |
1 |
1.98 x 105 |
5.30 |
1.77 x 105 |
5.25 |
2 |
1.56 x 105 |
5.19 |
Description of key information
Partition coefficient (log Kow) = 4.99 (experimental; slow-stir).
The substance has potential for bioaccumulation; the endpoint is relevant for classification according to CLP.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.99
- at the temperature of:
- 25 °C
Additional information
Three reliable studies, conducted according to recognized OECD/EC methods and under GLP, are available, and provide consistent results. Two (Safepharm 2008 and Firmenich 2009) were performed with the HPLC method, based on comparative elution versus standards, the choice of which leading to restrictions on accuracy. The more recent one (Fraunhofer 2012) was performed with the slow-stirring method, which is considered of higher quality, as based on actual phase partitioning and analysis. Therefore the slow-stirring result is prefered and retained as key data for purpose of CSA, rather than the mean value.
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