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EC number: 472-110-0 | CAS number: 71868-15-0
- 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:
- 2019-01-07 - 2019-01-09 (experimental phase)
- 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 - HPLC Method)
- Version / remarks:
- and Method A.24 (Regulation EC No. 2016/266)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.39
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- partition coefficient at 20 °C: log Pow 2.39 ± < 0.01
- Executive summary:
The partition coefficient at 20 °C of the test item 2-Hydroxy-1-[4-(4-(2-hydroxy-2-methylpropionyl)phenoxy)phenyl]-2-methylpropan-1-one was determined by means of the HPLC method, according to regulation EC No. 440/2008 method A.8., Regulation EC No. 2016/266 method A.24., and OECD Test Guideline 117 (2004) to be: log POW = 2.39 ± < 0.01
Reference
Preliminary Tests
The preliminary test at room temperature showed, that the octanol solubility of the test item was between 16.6 and 166 g/L. The observations of the preliminary test are summarized in Table 1 below:
Table 1: Preliminary test for the octanol solubility
Amount of test item [g] |
Total volume of added octanol [mL] |
Stirring time at RT [min] |
Remark |
0.26 |
10 |
45 |
dissolved |
0.83 |
10 |
1110 |
not dissolved |
With the water solubility of < 10 mg/L, estimated in the preliminary test of study no. CSL-18-1435.03, and the solubility in octanol between 26 and 83 g/L, determined from this preliminary test, the partition coefficient is estimated to be between 3.4 and 3.9.
For the determination of the log POW at this value the HPLC method is recommended and carried out.
Main test
After the measurements of the retention times tR the log k values of the reference items were plotted as a function of their log POW values (see 'Attached backgrund material', Figure 2 and Figure 3).
The partition coefficient of the test item was obtained by interpolation of the calculated capacity factor on the calibration graph of the reference items.
Table 2 below shows the measurements of the dead time marker.
Table 2: Retention time of the dead time marker
|
1strun |
2ndrun |
mean value |
t0(min) |
2.590 |
2.588 |
2.589 |
Table 3 shows the results of the first measurement series of the reference items.
Table 3: Retention times of the reference items (1stmeasurement)
reference item |
tR |
k |
log k |
log POW [1] |
Acetanilide |
3.273 |
0.264 |
-0.578 |
1.0 |
4-Methyl benzyl alcohol |
3.605 |
0.392 |
-0.406 |
1.6 |
Cinnamyl alcohol |
3.660 |
0.414 |
-0.383 |
1.9 |
Allyl phenyl ether |
6.103 |
1.357 |
0.133 |
2.9 |
Diphenyl ether |
8.505 |
2.285 |
0.359 |
4.2 |
Fluoranthene |
15.094 |
4.830 |
0.684 |
5.1 |
4,4’-DDT |
23.341 |
8.015 |
0.904 |
6.5 |
[1] Literature values of log POW 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 = 3.461 x log k + 2.962
correlation coefficient r = 0.9884
Table 4 shows the results of the second measurement series of the reference items.
Table 4: Retention times of the reference items (2ndmeasurement)
reference item |
tR |
k |
log k |
log POW[1] |
Acetanilide |
3.272 |
0.264 |
-0.579 |
1.0 |
4-Methyl benzyl alcohol |
3.606 |
0.393 |
-0.406 |
1.6 |
Cinnamyl alcohol |
3.658 |
0.413 |
-0.384 |
1.9 |
Allyl phenyl ether |
6.103 |
1.357 |
0.133 |
2.9 |
Diphenyl ether |
8.501 |
2.284 |
0.359 |
4.2 |
Fluoranthene |
15.092 |
4.829 |
0.684 |
5.1 |
4,4’-DDT |
23.343 |
8.016 |
0.904 |
6.5 |
[1] Literature values of log POWfrom OECD Test Guideline 117 (2004)
The second measurement and the linear regression of the calibration graph leads to an equation for the log POW of:
log POW= 3.460 x log k + 2.963
correlation coefficient r = 0.9884
With the determined regression coefficients a and b, the log POW of the test item can be calculated for both measurements. The HPLC chromatogram of the test item is shown in Figure 1 (see 'Attached background material', Figure 1)
Table 5 shows the measured retention times of the test item and the calculated log POW values for both measurement series.
Table 5: Retention times of the test item
test item |
tR |
k |
log k |
log POW |
POW |
1stmeasurement |
4.365 |
0.686 |
-0.164 |
2.40 |
249 |
2ndmeasurement |
4.361 |
0.684 |
-0.165 |
2.39 |
247 |
mean value |
2.39 |
248 |
|||
standard deviation |
< 0.01 |
1.0 |
Description of key information
The partition coefficient of the test substance was determined using an estimation method involving the solubility in n-octanol and in water according to OECD Guideline 117 and EU Method A.8 (Schiewer, 2019).
Supporting modelling was conducted using the KOWWIN v1.68 model of EPIWIN v4.1. The modelled log Koc was 2.63. The prediction falls within the applicability domain of this model.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.39
- at the temperature of:
- 20 °C
Additional information
The estimation method results were retained as key data.
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