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EC number: 836-530-1 | CAS number: 1296134-40-1
- 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:
- July 17, 2018 - August 23, 2018
- 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:
- other: A.24. Partition coefficient n-octanol/water
- Version / remarks:
- European Commission Regulation (EC) No. 440/2008 and No. 2016/266
- Deviations:
- no
- GLP compliance:
- no
- 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
- pH:
- 6
- Remarks on result:
- other: above the highest log Pow value of calibration substances (4,4'-DDT)
- Conclusions:
- The partition coefficient n-octanol/water of the test item was determined according to the HPLC method.
lt was found to be: log Pow > 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 HPLCmethod. 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 (logPow 6.5) and thus out of the calibration range. Therefore, the partition coefficient n-octanol/water of the test substance was determined to be above 6.5
Reference
Preliminary test:
Preliminary visual estimation of the n-octanol solubility
Amount of test item (mg) |
Added volume of n-octanol (mL) |
Total volume of n-octanol (mL) |
Stirring time (h) |
Appearance of mixture |
8.2 |
10 |
10 |
~ 1 |
Not dissolved |
8.2 |
90 |
100 |
~ 19 |
Not dissolved |
8.2 |
100 |
200 |
~ 7 |
Not dissolved |
According to the preliminary test the solubility of the test item in n-octanol was below 41 mg/L (without correction for the purity).
Calculation of the partition coefficient log Pow from the preliminary test
Pre-estimation of the partition coefficient of the test item using a calculation method The program KOWWIN (part of EPI Suite) was used for calculating the log Pow of the test item. The calculated value was30.
Therefore, according to the guidelines, the partition coefficient n-octanol/water of the test item at room temperature was determined by the HPLC method.
HPLC method
The results from the HPLC method are summarized in Table 1 to Table 5.
Table 1: Determination of the dead time t0
Dead time marker |
tR/min 1stinjection |
tR/min 2ndinjection |
tR/min 3rdinjection |
Formamide |
0.92 |
0.92 |
0.92 |
Table 2: Calibration data 1stinjection
Calibration substance |
tR/min |
k |
Log k |
Log Pow |
2-Butanone |
1.09 |
0.19 |
-0.72 |
0.3 |
Acetanilid |
1.00 |
0.09 |
-1.05 |
1.0 |
Cinnamyl alcohol |
1.07 |
0.16 |
-0.79 |
1.9 |
2,6-Dichlorobenzonitrile |
1.18 |
0.28 |
-0.55 |
2.6 |
Allyl phenyl ether |
1.34 |
0.46 |
-0.34 |
2.9 |
Benzophenone |
1.22 |
0.33 |
-0.48 |
3.2 |
Cumene |
1.54 |
0.68 |
-0.17 |
3.7 |
Diphenyl ether |
1.37 |
0.50 |
-0.31 |
4.2 |
Fluoranthene |
1.34 |
0.45 |
-0.34 |
5.1 |
4,4'-DDT |
1.58 |
0.72 |
-0.14 |
6.5 |
Regression: logPow= a+ b · log k
Parameters: a=5.733, b= 5.309, r2=0.6919 (r = 0.8318)
Table 3: Log Powof the test item 1stinjection
|
tR/min |
k |
Log k |
Log Pow |
Test item |
5.61 |
5.11 |
0.711 |
>6.5 |
Table 4: Calibration data 2ndinjection
Calibration substance |
tR/min |
k |
Log k |
Log Pow |
2-Butanone |
1.09 |
0.18 |
-0.73 |
0.3 |
Acetanilid |
1.00 |
0.09 |
-1.04 |
1.0 |
Cinnamyl alcohol |
1.07 |
0.16 |
-0.79 |
1.9 |
2,6-Dichlorobenzonitrile |
1.18 |
0.28 |
-0.55 |
2.6 |
Allyl phenyl ether |
1.34 |
0.46 |
-0.34 |
2.9 |
Benzophenone |
1.22 |
0.33 |
-0.48 |
3.2 |
Cumene |
1.55 |
0.68 |
-0.17 |
3.7 |
Diphenyl ether |
1.37 |
0.49 |
-0.31 |
4.2 |
Fluoranthene |
1.33 |
0.45 |
-0.35 |
5.1 |
4,4'-DDT |
1.58 |
0.72 |
-0.15 |
6.5 |
Regression: logPow= a+ b · log k
Parameters: a =5.767, b =5.368, r2=0.6977 (r = 0.8353)
Table 5: Log Powof the test item 2ndinjection
|
tR/min |
k |
Log k |
Log Pow |
Test item |
5.60 |
5.09 |
0.71 |
>6.5 |
According to the Guideline the correlation coefficient r for the relationship between log k and log Pow for a set of calibration substances should be around 0.9, corresponding to an octanol/water partition coefficient of log Pow +/- 0.5 log units. The correlation coefficient r in the present study was approx. 0.8. This was caused by the use of the mobile phase THF/demin. water and the resulting short mobile phase methanol/demin. water or acetonitrile/demin. water the test item was not soluble. However, the low correlation coefficient did not influence the quality of the results of this measurement, as the resulting log Pow was very high and was therefore given as to be above the highest low Pow value of the used calibration substances (4,4'-DDT).
Description of key information
Therefore, the partition coefficient n-octanol/water of the test substance was determined to be above 6.5
Key value for chemical safety assessment
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 HPLCmethod. 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 (logPow 6.5) and thus out of the calibration range. Therefore, the partition coefficient n-octanol/water of the test substance was determined to be above 6.5
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