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EC number: 500-734-6 | CAS number: 162492-01-5
- 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:
- 14 Jul - 07 Sep 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- GLP guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- adopted in 2008
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- adopted in 2004
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Hess. Ministerium für Umwelt, Energie, Landwirtschaft und Verbraucherschutz, Wiesbaden, Germany
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Storage conditions: Ambient temperature, keep container tightly closed, protected from sunlight
- Analytical method:
- other: The partition coefficient of the test item was obtained by interpolation of the calculated capacity factor on the calibration graph of the test items.
- Type:
- log Pow
- Partition coefficient:
- 4.23
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not measured
Reference
Results
Preliminary test
The preliminary test at room temperature showed that the water
solubility of the test item was below 9.74 mg/L (Table 1).
Table 1 – Water solubility preliminary test
Amount of test item [mg] |
Added volume of water [mL] |
Stirring time [min] |
Remark |
108.7 |
0.1 |
-- |
Not dissolved |
0.5 |
-- |
||
1.0 |
-- |
||
2.0 |
-- |
||
10.0 |
-- |
||
100.0 |
6* |
||
9.74 |
1000 |
7145 |
*Treatment in ultrasonic bath
The preliminary test at room temperature showed that the octanol solubility of the test item was below 0.32 mg/L (Table 2).
Table 2 – Octanol solubility preliminary test
Amount of test item [mg] |
Added volume of octanol [mL] |
Stirring time at room temperature [min] |
Remark |
408.1 |
10 |
30 |
Not dissolved |
10 |
40 |
||
50 |
85 |
||
65 |
65 |
||
100 |
1075 |
||
47.3 |
50 |
35 |
|
100 |
1390 |
With the water solubility of < 10 mg/L and the octanol solubility of < 0.32 g/L, the partition coefficient was estimated to be above 1.5. Therefore, to determine the logPOW, the HPLC method is recommended and was executed.
Main test
After measurement of the retention times tR, the log k values
of the reference items were plotted as a function of their log POW values.
The test item’s partition coefficient was obtained by interpolation of
the calculated capacity factor on the calibration graph of the reference
items. Table 3 shows the measurements of the dead time marker and tabled
4 and 5 show the results of the reference items for the 1st and
2nd measurement series respectively.
Table 3 – Retention time of dead time marker
|
1st run |
2nd run |
Mean value |
t0(min) |
1.491 |
1.495 |
1.493 |
Table 4 – Retention times of the reference items (1st measurement)
Reference item |
tR |
k |
Log k |
Log POW* |
Acetanilide |
2.686 |
0.799 |
-0.097 |
1.0 |
4-methyl benzyl alcohol |
3.299 |
1.210 |
0.083 |
1.6 |
Cinnamyl alcohol |
3.620 |
1.425 |
0.154 |
1.9 |
Allyl phenyl ether |
10.556 |
6.070 |
0.783 |
2.9 |
Diphenyl ether |
20.778 |
12.917 |
1.111 |
4.2 |
Fluoroanthene |
47.731 |
30.970 |
1.491 |
5.1 |
*literature values of logPOW from OECD Test Guideline 117 (2004)
The first measurement and the linear regression of the calibration graph leads to an equation for the log POW of:
log POW= 2.479 . log k + 1.327
correlation coefficient r = 0.9919
Table 5 - Retention times of the reference items (2ndmeasurement)
Reference item |
tR |
k |
Log k |
Log POW* |
Acetanilide |
2.683 |
0.797 |
-0.099 |
1.0 |
4-methyl benzyl alcohol |
3.300 |
1.210 |
0.083 |
1.6 |
Cinnamyl alcohol |
3.625 |
1.428 |
0.155 |
1.9 |
Allyl phenyl ether |
10.588 |
6.092 |
0.785 |
2.9 |
Diphenyl ether |
20.829 |
12.951 |
1.112 |
4.2 |
Fluoroanthene |
47.805 |
31.019 |
1.492 |
5.1 |
*literature values of logPOWfrom OECD Test Guideline 117 (2004)
The second measurement and the linear regression of the calibration graph leads to an equation for the log POWof:
log POW= 2.477 . log k + 1.327
correlation coefficient r = 0.9919
With the determined regression coefficients ‘a’ and ‘b’, the log POW of the test item can be calculated for both measurements. Table 6 shows the measured retention times of the test item and the calculated log POW values for both measurement series.
Table 6 – Test item retention times
Test item |
tR |
k |
log k |
log POW |
POW |
1stmeasurement |
23.595 |
14.804 |
1.170 |
4.23 |
16931 |
2ndmeasurement |
23.691 |
14.868 |
1.172 |
4.23 |
17008 |
Mean value |
4.23 |
16969 |
|||
Standard deviation |
< 0.01 |
54 |
The test item has a partition coefficient at 20 °C of log POW=
4.23 ± < 0.01
Description of key information
log POW = 4.23 ± < 0.01 at 20 °C (OECD 117, HPLC method)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.23
- at the temperature of:
- 20 °C
Additional information
pH not measured
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