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EC number: 206-169-9 | CAS number: 305-84-0
- 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:
- 07 Jun - 29 Jul 2017
- 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)
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A.8 - Appendix 1. Calculation/estimation methods
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Swiss Federal Office of Public Health, Bern, Switzerland
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- -3.8
- Temp.:
- 22 °C
- pH:
- ca. 8.5
- Remarks on result:
- other: determined by estimation method (solubility ratio)
- Type:
- log Pow
- Partition coefficient:
- -3.45
- Temp.:
- 22 °C
- pH:
- ca. 8.5
- Remarks on result:
- other: Shake flask method; this value is below the applicability range of the method (-2 to 4)
- Conclusions:
- A n-octanol/water partition coefficient of log Pow = -3.80 at 22 °C, pH ca. 8.5 was determined for the test substance according to EU Method A.8
Reference
Results for Partition Coefficient (n-octanol/water) Log POW
The measurement of test item in n-octanol solution saturated with test item gave a test item concentration of 34.5 ± 0.1 mg/L (0.152 mmol/L).
n-Octanol Saturated with Test Item Sample No. |
Measured Concentration in n-Octanol [mg/L] |
Mean ± SD [mg/L] |
1 |
34.6 |
34.5 ± 0.1 |
2 |
34.4 |
|
3 |
34.6 |
The tabulated values of the samples represent rounded results obtained by calculation using the exact data.
The results of the individual measurements of both phases and the calculation of the log POW values are given in the following table.
n-Octanol/Water Ratio |
Measured Concentration in n-Octanol [mg/L] |
Measured Concentration in water [mg/L] |
log POW |
Mean |
SD |
9 |
0.0987 |
293 |
-3.472 |
-3.45 |
±0.08 |
0.103 |
301 |
-3.465 |
|||
18 |
0.0669 |
149 |
-3.349 |
||
0.0658 |
150 |
-3.358 |
|||
4.5 |
0.190 |
625 |
-3.516 |
||
0.189 |
658 |
-3.541 |
The tabulated values of the samples represent rounded results obtained by calculation using the exact data.
The following value for the log POW was obtained: -3.45 ± 0.08
Considering that this value is below the applicability range of the shake-flask method (-2 to 4), the log POW was estimated using the n-octanol solubility and the water solubility (see section 4.8 for more details on water solubility) as recommended in the EU Method A.8 - Annex 1.
The log POW value was calculated using the water solubility value 219 ± 4 g/L and the n-octanol solubility value 34.5 ± 0.1 mg/L.
The resulting estimated log POW is -3.80 ± 0.01.
Data for Analytical Method
Two analyzed analytical control samples (water saturated with n-octanol and n-octanol saturated with water) did not significantly affect the chromatogram at the retention time of the test item. The calibration solutions contained a peak specific for the test item, which area changed accordingly with known concentration.
The R² fit of the calibration curve used was 0.9999. This reflects the fit of the analytical system within the calibration range of 0.544 - 109 mg test item /L.
The analytical method was verified by preparing quality control samples in water and n-octanol.
Quality control samples accurately fortified at relevant concentrations of test item (3.02 mg test item/L and 0.102 mg test item/L n-octanol), were prepared, extracted and analyzed. The recoveries for the extracted quality control samples ranged from 89 to 96 %.
Quality control samples at levels of 4.16, 29.4 and 87.4 mg/L in water (saturated with n-octanol) were analyzed and evaluated against the calibration curve and yielded to recoveries of 92 to 95 %.
These data show the correct preparation of the calibration standards and the applicability of the extraction method.
Conclusion
During this study, the partition coefficient (n-octanol/water) log POW of the test item was calculated from the individual solubilities of the test item in n-octanol (measured in this study) and water (see section 4.8).
The following value for the log POW was obtained: -3.80 ± 0.01
Description of key information
Log POW: -3.8 at 22 °C, pH ca. 8.5 (EU Method A.8 - Appendix 1, estimation method (solubility ratio))
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -3.8
- at the temperature of:
- 22 °C
Additional information
A log POW of -3.45 ± 0.08 was obtained according to OECD Guideline 107 (shake-flask method). Considering that this value is below the applicability range of the method (-2 to 4), the log POW was estimated using the n-octanol solubility and the water solubility (see section 4.8 for more details on water solubility) as recommended in the EU Method A.8 - Appendix 1.
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