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EC number: 268-040-3 | CAS number: 67990-17-4
- 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:
- 2018-08-14
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with generally accepted scientific standards and described in sufficient detail
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: OECD Guideline 105 (“Water Solubility”)
- Version / remarks:
- adopted July 27, 1995
- Deviations:
- not applicable
- Principles of method if other than guideline:
- The determination of the log Pow using the respective OECD guideline methods was technically not feasible due to the intrinsic properties of the test item. Hence, the log Pow had to be estimated based on individual solubilities of the test item in water and 1-octanol.
- GLP compliance:
- no
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: P59564 - Analytical method:
- high-performance liquid chromatography
- other: observation of precipitated substance particles in n-octanol
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.89
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not determined
- Details on results:
- The individual results differed by 5.9% for 1-octanol solubility, which makes tests correct.
The solubility of the test item in 1-octanol was determined to be 5.679 +/- 0.28 g/L.
The water solubility of the test item was determined to be 443.4 +/- 21.2 g/L at 20 °C and pH = 13.5.
The Pow value of the test item was calculated by dividing the value for octanol solubility by the value for water solubility. With the previous results for water solubility and 1-octanol solubility, the estimation of the partition coefficient of the test item is: log Pow = log (5.679 g/L /443.4 g/L) = -1.89. - Conclusions:
- The log Pow of the test item was estimated based on individual solubilities of the test item in water and 1-octanol to be -1.89 at 20 °C.
- Executive summary:
The determination of the log Pow using the respective OECD guideline methods was technically not feasible since the log Pow estimated by QSAR calculation using KOWWIN v1.68 was outside of the log Pow range set out in OECD TG 107 or 117. Hence, the log Pow has to be estimated based on individual solubilities of the test item in water and 1-octanol.
In each of 9 flasks, about 200 - 270 mg of the test item were added to 20 mL of 1-octanol. These solutions were shaken for 24, 48 and 72 hours. After each 24 hours 3 flasks were put aside. The samples were filtered through a 0.45 µm filter. The last filtrated solutions were analysed with HPLC-method. After determination of the test item concentration, the evaluation was carried out analogously to OECD TG 105 (water solubility). With the previous results for water solubility (443.4 +/- 21.2 g/L at 20 °C and pH = 13.5; please refer to IUCLID section 4.8) and 1-octanol solubility (5.679 +/- 0.28 g/L at 20 °C), the estimation of the partition coefficient of the test item was calculated as follows: log Pow = log (5.679 g/L /443.4 g/L) = -1.89 at 20 °C. As the concentrations measured in at least the two last days did not differ by more than 15% both for water and 1-octanol solubility, the test is regarded correct.
Reference
Table: 1-octanol solubility of the test item
Flask | Shaking duration (h) | Weighted sample in g/20 mL | Sum of peak areas of the signals | Water solubility of the test item g/L | Average g/L | Average g/L | Standard deviation g/L |
OCT-1 | 24 | 234.6 | 771265 | 5.42685 | 5.486 | 5.679 | 0.28 |
OCT-2 | 24 | 238.5 | 869899 | 5.82335 | |||
OCT-3 | 24 | 210.0 | 716641 | 5.20915 | |||
OCT-4 | 48 | 213.1 | 727577 | 5.25235 | 5.550 | ||
OCT-5 | 48 | 223.2 | 770543 | 5.42385 | |||
OCT-6 | 48 | 248.6 | 907436 | 5.97435 | |||
OCT-7 | 72 | 244.0 | 923599 | 6.03810 | 5.999 | ||
OCT-8 | 72 | 266.2 | 1017082 | 6.419.3 | |||
OCT-9 | 72 | 234.4 | 799570 | 5.54015 |
Description of key information
The log Pow of the test item was estimated based on individual solubilities of the test item in water and n-octanol to be -1.89 at 20 °C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.89
- at the temperature of:
- 20 °C
Additional information
The log Pow of the test item was estimated from its individual solubilities in water and in 1-octanol.
Key study
A study was carried out to estimate the log Pow of the test item from its individual solubility in water and in 1-octanol (Infrapark Baselland AG, 2018). In each of 9 flasks, about 200 - 270 mg of the test item were added to 20 mL of 1-octanol. These solutions were shaken for 24, 48 and 72 hours. After each 24 hours 3 flasks were put aside. The samples were filtered through a 0.45 µm filter. The last filtrated solutions were analysed with HPLC-method. After determination of the test item concentration in 1-octanol, the evaluation was carried out analogously to OECD TG 105 (water solubility). With the previous results for water solubility (443.4 +/- 21.2 g/L at 20 °C and pH = 13.5; please refer to IUCLID section 4.8) and 1-octanol solubility (5.679 g/L +/- 0.28 g/L), the estimation of the partition coefficient of the test item was calculated as follows: log Pow = log (5.679 g/L /443.4 g/L) = -1.89 at 20 °C. As the concentrations measured in at least the two last days did not differ by more than 15% both for water and 1-octanol solubility, the test is regarded correct (Infrapark Baselland, 2018).
Supporting information
Using KOWWIN v1.68 the partition coefficient of the test item was calculated to be -3.29. The substance is within the applicability domain of the model. Thus the estimation is considered to be accurate.
Conclusion
Based on the most reliable information (Infrapark Baselland AG, 2018), the log Pow of the test item is considered to be -1.89 at 20 °C. This result is supported by a QSAR prediction using KOWWIN v1.68 as the log Pow was calculated to be -3.29.
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