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EC number: 695-022-6 | CAS number: 473278-76-1
- 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
- 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:
- 20 Oct 2004 - 10 Nov 2004
- 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: "Test on octanol/water partition coefficient" of agricultural chemicals stipulated in the "Notification Concerning test Data for Registration of Agricultural Chemicals" (12 Nohsan No. 8147: November 24, revision December 10, 2002)
- GLP compliance:
- yes
- Remarks:
- “Standards for Proper Implementation of Toxicological Studies on Agricultural Chemicals” stipul. in “Notification Concerning Proper Implementation of Toxicological Studies on Agricultural Chemicals” (11 Nohsan No. 6283: Oct 1, 1999, revision Dec 27, 2002)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.9
- Temp.:
- 25 °C
- pH:
- 2
- Remarks on result:
- other: since the pKa of the test substance is 3.2, hydrochloride buffer solution (pH 2.0) was used to suppress dissociation of the substance
- Type:
- Pow
- Partition coefficient:
- 76.6
- Temp.:
- 25 °C
- pH:
- 2
- Remarks on result:
- other: since the pKa of the test substance is 3.2, hydrochloride buffer solution (pH 2.0) was used to suppress dissociation of the substance
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 1
- Temp.:
- 25 °C
- pH:
- 4
- Remarks on result:
- other: log D (pH 4), partition coefficient of the partly ionized substance at pH 4 (calculated by the applicant from log Pow (un-ionized), pKa and pH, see field Applicant's summary and conclusions)
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -1.9
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: log D (pH 7), partition coefficient of the partly ionized substance at pH 7 (calculated by the applicant from log Pow (un-ionized), pKa and pH, see field Applicant's summary and conclusions)
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -3.9
- Temp.:
- 25 °C
- pH:
- 9
- Remarks on result:
- other: log D (pH 9), partition coefficient of the partly ionized substance at pH 9 (calculated by the applicant from log Pow (un-ionized), pKa and pH, see field Applicant's summary and conclusions)
- Executive summary:
An octanol water partion coefficient log Pow = 1.9 was determined by shake flask method according to OECD Guideline 107 for the test substance at pH 2.0 and 25.0 °C by using a hydrochloride buffer solution to suppress dissociation of the substance.
Applicant's calculation of the partition coefficient for the (partly) dissociated form at pH 4, 7 and 9:
The calculation of partition coefficient for the (partly) dissociated form, log D (pH), based on partition coefficient for neutral form is possible, if pKa for the substance is available:
For acids: log D (pH) = log P – log [1 + 10pH-pKa]
Based on the measured log Pow = 1.9 at pH 2 and 25 °C and the measured pKa = 3.2 at 20 °C the applicant estimated following partition coefficients for the (partly) dissociated form:
log D (pH4) = 1.0
log D (pH7) = -1.9
log D (pH9) = -3.9
Reference
The pH was 2.0 for all samples collected from water layers.
Concentration of test substance in 1-octanol and water layers:
Concentration after shaking [mol/L] | Concentration after shaking [mol/L] | ||
No. | 1-octanol layer | water layer | Material blance [%] |
1 | 3.68 x 10-3 | 4.36 x 10-5 | 100 |
2 | 3.57 x 10-3 | 4.92 x 10-5 | 100 |
3 | 2.05 x 10-3 | 2.80 x 10-5 | 101 |
4 | 2.04 x 10-3 | 2.82 x 10-5 | 101 |
5 | 1.10 x 10-3 | 1.41 x 10-5 | 101 |
6 | 1.10 x 10-3 | 1.45 x 10-5 | 101 |
Calculation of partition coefficient:
No. | Pow | logPow | Mean under the same condition | overall mean Pow | overall mean log Pow |
1 | 84.4 | 1.9 | 1.9 | 76.1 | 1.9 |
2 | 72.6 | 1.9 | |||
3 | 73.2 | 1.9 | 1.9 | ||
4 | 72.3 | 1.9 | |||
5 | 78.0 | 1.9 | 1.9 | ||
6 | 75.9 | 1.9 |
Standard deviation: 4.64, coefficient variation: 6.1 %
Since there was no significant variation observed in the Pow value, the partition coefficient was considered to be not concentration dependent.
Description of key information
The partition coefficient log Pow = 1.9 was determined at pH 2.0 and 25 °C. Since the pKa of the test substance is 3.2, hydrochloride buffer solution (pH 2.0) was used to suppress dissociation of the substance. (OECD Guideline 107, shake flask method).
Based on the the measured partition coefficient of the unionized form at pH 2 and pKa of the substance following partition coefficients for the (partly) dissociated form are estimated:
log D (pH 4): ca. 1.0
log D (pH 7): ca.-1.9
log D (pH 9): ca. -3.9
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.9
- at the temperature of:
- 25 °C
Additional information
at pH 2
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