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EC number: 249-033-4 | CAS number: 28462-17-1
- 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:
- May 22nd, 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- 2008
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 4.53
- Temp.:
- 20 °C
- pH:
- 7.1
- Details on results:
- -Preliminary test: the preliminary test at room temperature showed that the octanol solubility of the test item was below 1.6 g/l. With the solubility in octanol of <1.6 g/l (120 mg were in 75 ml of octanol) and the water solubility <4.39 mg/l, the partition coefficient can be estimated to be approx. 2.6. For the determination of the log Pow at this value the HPLC method is recommended and carried out.
-Main test: after measurements of the retention times tr, the log k values of the reference items were plotted as a function of their log Pow values. The partition coefficient of the test item was obtained by interpolation of the calculated capacity factor on the calibration graph of the reference items.
The first measurement and the linear regression of the calibration graph leads to an equation for the log Pow of: log Pow = 3.888 × logk + 3.448, where correlation coefficient r = 0.9884.
The second measurement and the linear regression of the calibration graph leads to an equation for the log Pow of: log Pow = 3.882 × logk + 3.449, where correlation coefficient r = 0.9884. - Conclusions:
- log Pow = 4.53 ± 0.01 at 20 °C and pH 7.1.
- Executive summary:
In this study the HPLC method was used. The principle of the HPLC method is based on a reverse phase HPLC, performed on analytical columns packed with a solid phase containing long hydrocarbon chains chemically bound onto silica. The test item injected on such column partitions between the mobile solvent phase and the hydrocarbon stationary phase as it is transported along the column by the mobile phase. The chemicals are retained in proportion to their hydrocarbon-water partition coefficient, with hydrophilic chemicals eluted first and lipophilic chemicals last. As mobile phase, eluents of methanol/water ratios with a minimum water content of 25 % should be used. Alternatively, acetonitrile or 2-propanol can be used instead of methanol. The octanol/water partition coefficient of the test item can be computed by experimentally detemining its capacity factor k and then inputting k into the following equation: log Pow = a+b × logk, where a,b= linear regression coefficients.
The equation above can be obtained by linearly regressing the log of octanol/water partition coefficients of reference substances against the log capacity factors of the reference substances.
The partition coefficient of the test item at 20 °C and pH 7.1 was determined by means of the HPLC method to be: log Pow = 4.53 ± 0.01.
Reference
Preliminary tests for the octanol solubility
Amount of test item [mg] | Total volume of octanol [ml] | Stirring time at RT [min] |
Remark |
120 | 5 | 50 | not dissolved |
25 | 45 | not dissolved | |
75 | 175 | not dissolved |
Retention time of the dead time marker
1strun | 2ndrun | mean value | |
t0(min) | 1.639 | 1.639 | 1.639 |
Retention times of the reference items (1stmeasurement)
reference item | tR | k | log k | log Pow[1] |
Acetanilide | 2.029 | 0.238 | -0.624 | 1 |
4-Methyl benzyl alcohol | 2.168 | 0.323 | -0.491 | 1.6 |
Cinnamyl alcohol | 2.198 | 0.341 | -0.467 | 1.9 |
Allyl phenyl ether | 3.182 | 0.941 | -0.026 | 2.9 |
Diphenyl ether | 4.133 | 1.522 | 0.182 | 4.2 |
Fluoranthene | 6.938 | 3.233 | 0.51 | 5.1 |
4,4’ DDT | 9.391 | 4.73 | 0.675 | 6.5 |
[1] Literature values of log Pow from OECD guideline 117 (2004)
Retention times of the reference items (2ndmeasurement)
reference item | tR | k | log k | log Pow[1] |
Acetanilide | 2.026 | 0.236 | -0.627 | 1 |
4-Methyl benzyl alcohol |
2.167 | 0.322 | -0.492 | 1.6 |
Cinnamyl alcohol | 2.199 | 0.342 | -0.466 | 1.9 |
Allyl phenyl ether | 3.183 | 0.942 | -0.026 | 2.9 |
Diphenyl ether | 4.133 | 1.522 | 0.182 | 4.2 |
Fluoranthene | 6.944 | 3.237 | 0.51 | 5.1 |
4,4’ DDT | 9.395 | 4.732 | 0.675 | 6.5 |
[1] Literature values of log Pow from OECD guideline 117 (2004)
Retention times of the test item
test item | tR | k | log k | log Pow | Pow |
1stmeasurement | 4.757 | 1.902 | 0.279 | 4.534 | 34213 |
2ndmeasurement | 4.759 | 1.904 | 0.28 | 4.535 | 34256 |
mean value | 4.534 | 34235 | |||
standard deviation | < 0.01 | 21 |
Description of key information
log Pow = 4.53 ± 0.01 at 20 °C and pH 7.1.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.53
- at the temperature of:
- 20 °C
Additional information
HPLC method as described in the OECD guideline 117 (2004).
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