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EC number: 219-607-9 | CAS number: 2478-20-8
- 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:
- 10 November 2016 to 15 January 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Purity/composition correction factor: Yes, correction factor is 1.031 according to active ingredient
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.2
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: test material peak 1 (13 area %)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.3
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: test material peak 2 (85 area %)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.6
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: test material peak 3 (2.6 area %)
- Details on results:
- In the chromatogram of the test solution, one major peak and two small test material peaks were observed.
The equation of the regression line was: log k’ = 0.351 x log Pow - 0.828 (r = 0.996, n = 12). - Conclusions:
- The log Pow values of test material peaks 1, 2 and 3 were 0.2, 2.3 and 3.4, respectively.
- Executive summary:
The partition coefficient was determined in accordance with the standardised guidelines OECD 117, EU Method A.8 and US EPA OPPTS 830.7570 under GLP conditions.
The calculation method was used for a preliminary estimation of the Pow of the test material and was calculated to be 4.0 x 10^2 (log Pow 2.6). Therefore it was decided to perform the HPLC method for an accurate determination of the Pow. The determination of the Pow of the test material should be performed in its non-ionised form; therefore, the pKa values of the test material were calculated. Based on the calculations, it was decided to perform the HPLC method at neutral pH.
Solutions of reference substances and the test material were analysed. The capacity factor (k') of each compound was calculated from its retention time. The log k’ values of the reference substances were plotted against the known log Pow values. A linear regression program was used to calculate the calibration curve. Linear regression analysis was performed using the least squares method. The coefficient of correlation (r) was calculated. The log Pow value for the test material was calculated by substituting its mean log k’ in the calibration curve. The value of log Pow obtained from duplicate measurements was within ± 0.1 log units.
In the chromatogram of the test solution, one major peak and two small test material peaks were observed.
The log Pow values of test material peaks 1, 2 and 3 were 0.2, 2.3 and 3.4, respectively. The area % of each peak was 13, 86 and 2.6 for peaks 1, 2 and 3, respectively.
Reference
Table 1: Pow of the test material
Substance |
tr,1 [min] |
tr,2 [min] |
mean tr (n=2) |
log Pow |
Pow |
Area % |
Formamide (t0) |
0.771 |
0.766 |
0.769 |
|
|
|
2-Butanone |
0.921 |
0.905 |
|
0.3 |
|
|
Nitrobenzene |
1.243 |
1.236 |
|
1.9 |
|
|
Toluene |
2.002 |
1.991 |
|
2.7 |
|
|
1,4-Dichlorobenzene |
2.593 |
2.582 |
|
3.4 |
|
|
Biphenyl |
3.507 |
3.495 |
|
4.0 |
|
|
1,2,4-Trichlorobenzene |
4.041 |
4.028 |
|
4.2 |
|
|
Test material - peak 1 |
0.907 |
0.898 |
0.903 |
0.2* |
0.16 |
13 |
Test material - peak 2 |
1.486 |
1.474 |
1.480 |
2.3 |
180 |
85 |
Test material - peak 3 |
2.486 |
2.467 |
2.477 |
3.4 |
2200 |
2.6 |
*Estimated value, calculated by extrapolation of the calibration curve
Description of key information
The log Pow values of test material peaks 1, 2 and 3 were 0.2, 2.3 and 3.4, respectively.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.3
- at the temperature of:
- 35 °C
Additional information
The partition coefficient was determined in accordance with the standardised guidelines OECD 117, EU Method A.8 and US EPA OPPTS 830.7570 under GLP conditions. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).
The calculation method was used for a preliminary estimation of the Pow of the test material and was calculated to be 4.0 x 10^2 (log Pow 2.6). Therefore it was decided to perform the HPLC method for an accurate determination of the Pow. The determination of the Pow of the test material should be performed in its non-ionised form; therefore, the pKa values of the test material were calculated. Based on the calculations, it was decided to perform the HPLC method at neutral pH.
Solutions of reference substances and the test material were analysed. The capacity factor (k') of each compound was calculated from its retention time. The log k’ values of the reference substances were plotted against the known log Pow values. A linear regression program was used to calculate the calibration curve. Linear regression analysis was performed using the least squares method. The coefficient of correlation (r) was calculated. The log Pow value for the test material was calculated by substituting its mean log k’ in the calibration curve. The value of log Pow obtained from duplicate measurements was within ± 0.1 log units.
In the chromatogram of the test solution, one major peak and two small test material peaks were observed.
The log Pow values of test material peaks 1, 2 and 3 were 0.2, 2.3 and 3.4, respectively. The area % of each peak was 13, 86 and 2.6 for peaks 1, 2 and 3, respectively.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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