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EC number: 603-006-7 | CAS number: 124728-62-7
- 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:
- 18.11.2010-29.11.2010
- 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)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- 2008
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant, as test item does not dissociate in water
- Conclusions:
- The partition coefficient n-octanol/water (log Pow) of the test substance was determined to be > 6.5.
- Executive summary:
A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method. The n-octanol/water partition coefficient of the test substance was derived from its retention time and the calibration graph. The retention time of the test item was above the retention time of the highest calibration standard and thus out of the calibration range. Therefore, the partition coefficient n-octanol/water (log Pow) of the test substance was determined to be > 6.5.
Reference
Preliminary visual estimation of the water solubility
Different amounts of the test item and water were stirred at room temperature until the mixture appeared dissolved or the water solubility could be estimated to be below 10 mg/L.
Table 1: Appearance of the test mixtures
Amount of the test item in mg | Total volume in mL | Appearance of mixture |
17.0 | 100 | Undissolved 1) |
9.45 | 500 | Undissolved 1) |
4.69 | 500 | Undissolved 1) |
1) After adding the indicated amount of water, the solution was stirred at room temperature for about 3 days.
The solubility of the test item in water is below 9.4 mg/L (without correction of the purity).
Preliminary visual estimation of the n-octanol solubility
About 129 mg of the test item were stirred with increasing volumes of n-octanol at room temperature and visually checked for any undissolved parts.
Table 2: Appearance of the test mixtures
Amount of the test item in g | Volume n-octanol (total volume) in mL | Stirring time in min | Appearance of mixture | Solubility in g/L |
0.129 | 1 | 25 | undissolved | < 129 |
0.129 | 2 | 70 | undissolved | < 64.6 |
0.129 | 7 | 45 | Dissolved | > 18.5 |
The solubility of the test item in n-octanol is between 18.5 and 64.6 g/L (without correction of the purity).
Calculation of the partition coefficient log Pow
The partition coefficient Pow may be estimated from the saturation concentrations in n-octanol and water by the following equation:
Pow = Csoctanol / Cswater
s = saturation
With the data obtained the partition coefficient was calculated as: log Pow > 3.3. Therefore, the partition coefficient n-octanol/water of the test item at room temperature was determined by the HPLC-method.
In addition the program kowwinnt (part of episuite from SRC) was used for calculating the log Pow of the test item. The EPI (Estimation Programs Interface) Suite was developed by the EPA's Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC). The calculated value was 9.8 for the test item.
HPLC-Method
Table 3: Determination of the Dead time t0
Dead time marker | tR in min 1. measurement | tR in min 2. measurement | tR in min mean |
Formamide | 1.27 | 1.27 | 1.27 |
Dead time: t0 = 1.27 min
Table 4: Calibration data (*from OECD guideline 117, adopted 2004)
Calibration substance | 1. lnj. tR in min | 2. lnj. tR in min | mean tR in min | k | log k | log Pow |
2-butanone | 1.46 | 1.46 | 1.46 | 0.15 | -0.84 | 0.3 |
Acetanilide | 1.44 | 1.44 | 1.44 | 0.13 | -0.88 | 1.0 |
Cinnamyl alcohol | 1.54 | 1.54 | .154 | 0.21 | -0.67 | 1.9 |
2,6-dichlorobenzonitrile | 1.8 | 1.8 | 1.8 | 0.42 | -0.38 | 2.6 |
Allyl phenyl ether | 2.18 | 2.18 | 2.18 | 0.72 | -0.15 | 2.9 |
Benzophenone | 2.01 | 2.01 | 2.01 | 0.58 | -0.24 | 3.2 |
Cumene | 2.98 | 2.97 | 2.98 | 1.34 | 0.13 | 3.7 |
Diphenyl ether | 2.73 | 2.72 | 2.73 | 1.15 | 0.06 | 4.2 |
Fluoranthene | 5.36 | 5.36 | 5.36 | 3.22 | 0.51 | 5.1 |
4,4' DDT | 4.77 | 4.76 | 4.75 | 2.75 | 0.44 | 6.5 |
Regression: log Pow = a + b * logk
Parameters: a = 33.86
b = 3.58
r2 = 0.9125
Table 5: log Pow of the test item
| 1. lnj. tR in min | 2. lnj. tR in min | m ean tR in min | k | log k | log Pow |
Test ltem | 77.8 | 79.8 | 78.8 | 61.0 | 1.79 | >6.5*1 (10.3)*2 |
*1: above the highest log Pow value of calibration substances (DDT)
*2: via extrapolation
Description of key information
The partition coefficient n-octanol/water (log Pow) of the test substance was determined to be > 6.5.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.5
- at the temperature of:
- 25 °C
Additional information
A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method. The n-octanol/water partition coefficient of the test substance was derived from its retention time and the calibration graph. The retention time of the test item was above the retention time of the highest calibration standard and thus out of the calibration range. Therefore, the partition coefficient n-octanol/water (log Pow) of the test substance was determined to be > 6.5.
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