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EC number: 947-579-4 | CAS number: 1449104-34-0
- 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
![](https://chesar.echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_physical-and-chemical-properties.png)
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:
- 27-03-2018 to 05-09-2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Guideline study performed under GLP. All relevant validity criteria were met.
- 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)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- inspected: June 2016 ; signature: January 2017
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- photometric method
- Type:
- log Pow
- Partition coefficient:
- 4.38
- Temp.:
- 22.2 °C
- pH:
- ca. 7
- Conclusions:
- The partition coefficient of the test item was determined to be log Pow = 4.38 at 22.2 °C and ca. pH 7.0
- Executive summary:
The n-octanol-water partition coefficient was determined using theHPLC method of OECD Method 117 and EU Method A.8 under GLP. The test was performed with a concentration of 100 mg test item/L in 75 % methanol : 35 % HPLC water. Samples of the test item were analysed via HPLC on a C18 column with diode array detection. Calibration was performed using eight reference items with known log Pow values (given by the guidelines). The reference items were measured twice, once before and once after the measurement of the test item, for which one replicate was double injected. The void time of the HPLC system was determined with sodium nitrate. Two individual log Pow values for each of the single chromatographic resolved test item signals were derived under consideration of the first and second calibration. Finally, a mean value was calculated from these individual log Pow values. The log Pow was 4.38 ± 0.07. The partition coefficient of the test item was determined to be log Pow = 4.38 at mean temperature 22.2 °C and approximately neutral pH.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 08-07-2020 to 21-09-2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Guideline study performed under GLP. All relevant validity criteria were met.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- Calibration reference substances were injected singularly rather than simultaneously. Expert judgement indicates this is not a significant deviation in that the standards retention times should not be impacted.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- yes
- Remarks:
- see above
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 4.39
- Temp.:
- 22 °C
- pH:
- ca. 7
- Remarks on result:
- other: mean log Pow; (n=2)
- Conclusions:
- The partition coefficient of the test item was determined to be log Pow = 4.39 at 22°C and ca. pH 7.0
- Executive summary:
The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117 and EU Method A.8 in accordance with GLP. The test was performed with a nominal concentration of 50 mg test item/L injected at 5 µL with a mobile phase of 75% methanol : 25% HPLC water. Samples of the test item were analysed via HPLC on a C18 column with variable wavelength detector. Calibration was performed using eight reference items with known log POW values (given by the guidelines). The dead time of the HPLC system was determined with sodium nitrite. The dead time and the reference items were measured in duplicate. The test item was injected and measured in duplicate. One individual partition coefficient value of the resolved chromatographic test item signals was derived for each injection. A mean value was calculated from the individual log Pow values. The partition coefficient of the test item was determined to be log Pow 4.39 at a mean temperature 22°C and approximately neutral pH.
Referenceopen allclose all
HPLC method
The mean void time (t0) was determined to be 0.537 minutes.
The results of the HPLC method are given in the Table 3. The calibration curves of the log k of the reference substances as function of log Pow had an regression line represented by the equations:
Calibration 1: log Pow = 2.9820 × log k + 0.8043 (r = 0.9861, n = 14 and r2 = 0.9930).
Calibration 2: log Pow = 2.9867 × log k + 0.7981 (r = 0.9861, n = 14 and r2 = 0.9930).
Table 2. Calibration data
Reference item |
log POW |
1st Calibration |
2nd Calibration |
||||
tR1 |
k |
log k |
tR2 |
k |
log k |
||
Benzonitrile |
1.6 |
1.385 |
1.58 |
0.198 |
1.389 |
1.59 |
0.200 |
Nitrobenzene |
1.9 |
1.815 |
2.38 |
0.377 |
1.820 |
2.39 |
0.378 |
Toluene |
2.7 |
3.247 |
5.05 |
0.703 |
3.254 |
5.06 |
0.704 |
Ethylbenzene |
3.2 |
4.411 |
7.21 |
0.858 |
4.419 |
7.23 |
0.859 |
Isopropylbenzene |
3.7 |
5.787 |
9.78 |
0.990 |
5.796 |
9.79 |
0.991 |
1,2,4-Trichlorobenzene |
4.2 |
7.816 |
13.6 |
1.13 |
7.816 |
13.6 |
1.13 |
n-Butylbenzene |
4.6 |
10.074 |
17.8 |
1.25 |
10.067 |
17.7 |
1.25 |
Dibenzyl |
4.8 |
10.998 |
19.5 |
1.29 |
10.998 |
19.5 |
1.29 |
tR1: Retention time 1. Injection
tR2: Retention time 2. Injection
log k: Common logarithm of the Capacity factor reference item
log POW: Common logarithm of the Partition Coefficient (n-octanol / water)
Table 3. Test item determination
Test Item |
tR |
k |
log k |
log POW |
||
1st Calibration |
2nd Calibration |
|||||
9.139 |
16.0 |
1.20 |
4.38 ± 0.07 |
4.38 ± 0.07 |
||
9.133 |
16.0 |
1.20 |
||||
|
Mean |
9.136 |
16.0 |
1.20 |
4.38 |
|
tR : Retention time
k : Capacity factor test item
POW : Partition Coefficient (n-octanol / water)
CI : Confidence Interval
HPLC method
The mean void time (t0) was determined to be 0.648 minutes.
The results of the HPLC method are given in the Table 3. The calibration curves of the log k’ of the reference substances as function of log Pow had a regression line represented by the equations:
Calibration: log k’ = 0.3362 × log Pow – 0.3797 (n = 8 and r2 = 0.9843).
Table 2. Calibration data
Reference Item |
CAS Number |
Retention Time (min) |
Capacity Factor (k') |
Log10 k' |
Log10 Pow |
||
Injection 1 |
Injection 2 |
Mean |
|||||
Benzonitrile |
100-47-0 |
1.409 |
1.419 |
1.414 |
1.183 |
0.07307 |
1.6 |
Nitrobenzene |
98-95-3 |
1.842 |
1.842 |
1.842 |
1.844 |
0.26577 |
1.9 |
Toluene |
108-88-3 |
3.212 |
3.207 |
3.210 |
3.955 |
0.59720 |
2.7 |
Ethylbenzene |
100-41-4 |
4.315 |
4.320 |
4.318 |
5.666 |
0.75329 |
3.2 |
Isopropylbenzene |
98-82-8 |
5.646 |
5.641 |
5.644 |
7.714 |
0.88726 |
3.7 |
1,2,4-Trichlorobenzene |
120-82-1 |
7.527 |
7.536 |
7.536 |
10.629 |
1.02648 |
4.2 |
n-Butylbenzene |
104-51-8 |
9.708 |
9.723 |
9.716 |
14.001 |
1.14615 |
4.6 |
Dibenzyl |
103-29-7 |
10.690 |
10.709 |
10.700 |
15.520 |
1.19089 |
4.8 |
|
|
|
|
|
|
|
|
Table 3. Test item determination
Peak |
Injection |
Retention Time (min) |
Capacity Factor (k') |
Log10 k' |
Log10 Pow |
Mean |
1 |
1 |
8.712 |
12.451 |
1.0952 |
4.39 |
4.39 |
1 |
2 |
8.717 |
12.459 |
1.0955 |
4.39 |
|
|
|
|
|
|
|
|
Description of key information
Log Pow = 4.39, at 22 ±0.8 °C and ca. pH 7.0, HPLC method, OECD TG 117, 2020
Supporting data:
Log Pow = 4.38 ± 0.07 at 22.2 °C and ca. pH 7.0, HPLC method, OECD TG 117, 2018
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.39
- at the temperature of:
- 22 °C
Additional information
Key study : OECD TG 117, 2018 : The n-octanol-water partition coefficient was determined using theHPLC method of OECD Method 117 and EU Method A.8 under GLP. The test was performed with a concentration of 100 mg test item/L in 75 % methanol : 35 % HPLC water. Samples of the test item were analysed via HPLC on a C18 column with diode array detection. Calibration was performed using eight reference items with known log Pow values (given by the guidelines). The reference items were measured twice, once before and once after the measurement of the test item, for which one replicate was double injected. The void time of the HPLC system was determined with sodium nitrate. Two individual log Pow values for each of the single chromatographic resolved test item signals were derived under consideration of the first and second calibration. Finally, a mean value was calculated from these individual log Pow values. The log Pow was 4.38 ± 0.07. The partition coefficient of the test item was determined to be log Pow = 4.38 at mean temperature 22.2 °C and approximately neutral pH.
Key study : OECD TG 117, 2020 : The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117 and EU Method A.8 in accordance with GLP. The test was performed with a nominal concentration of 50 mg test item/L injected at 5 µL with a mobile phase of 75% methanol : 25% HPLC water. Samples of the test item were analysed via HPLC on a C18 column with variable wavelength detector. Calibration was performed using eight reference items with known log POW values (given by the guidelines). The dead time of the HPLC system was determined with sodium nitrite. The dead time and the reference items were measured in duplicate. The test item was injected and measured in duplicate. One individual partition coefficient value of the resolved chromatographic test item signals was derived for each injection. A mean value was calculated from the individual log Pow values. The partition coefficient of the test item was determined to be log Pow 4.39 at a mean temperature 22°C and approximately neutral pH.
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