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EC number: 299-682-2 | CAS number: 93893-89-1
- 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
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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:
- 2015-09-24
- 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)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 2.81
- Temp.:
- 23.6 °C
- pH:
- 7
- Remarks on result:
- other: Isomer 1
- Type:
- log Pow
- Partition coefficient:
- 2.98
- Temp.:
- 23.6 °C
- pH:
- 7
- Remarks on result:
- other: Isomer 2
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.93
- Temp.:
- 23.6 °C
- pH:
- 7
- Remarks on result:
- other: weighted mean partition coefficient
- Details on results:
- The HPLC void time (t0) was determined by threefold injection of a solution of 5 mg/L NaNO3. The slope, Y-intercept and correlation coefficient for the first and second calibration of the reference were calculated. The correlation coefficient r for both calibrations was > 0.9.
Two individual log Pow of the test item values were derived under consideration of the first and second calibration. Finally, a mean value was calculated from these individual log Pow values.
An individual log Pow value of 2.66 to 2.97 (95 % Cl) was obtained with the first and 2.66 to 2.97 (95 % Cl) was obtained with the second calibration for Isomer 1 and .an individual log Pow value 2.82 to 3.14 (95% Cl) was obtained with the first and 2.82 to 3.14 (95 % Cl) was obtained with the second calibration for Isomer 2.
The individual values did not differ more than ± 0.1 log Pow units. Based on these data a mean log Pow value of 2.81 for isomer 1 and 2.98 for isomer 2 was derived.
Due to technical reasons, standards were injected separately instead of simultaneously. This was considered to have no impact on the validity of the study results. - Conclusions:
- The partition coefficient log Pow of the test substance was determined to be log Pow = 2.81 for isomer 1 and 2.98 for isomer 2 at 23.6 °C.
- 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 HPLC method partition coefficient Pow was determined in two individual measurements. Therefore a stock solution of the test item in acetonitrile was prepared. A test solution was prepared by dilution the mobile phase (50 % acetonitrile and 50 % water (v/v)). The resulting solution of 10 mg/L and pH 7 was directly measured via HPLC-UV at 23 ± 1 °C. The reference items were measured twice, once before and once after the measurement (double injection of one replicate) of the test item. The void time of the HPLC system was determined with sodium nitrate. For each reference item, the capacity factor K was calculated from the retention time of sodium nitrate and the retention time of the respective reference item. A calibration function (log K versus log Pow, linear fit) was determined using the literature values for Pow of the reference items and the retention times in the six determinations. Two individual log Pow values for the test item were derived under consideration of the first and second calibration. Finally, a mean value was calculated from these individual log Pow values. The coefficient of determination r2 of the calibration function log K/Log Pow was calculated to be 0.9873 and 0.9874 respectively. According to the guideline criteria this value was considered as sufficient to use the calibration function for the determination of the log Pow of the test item. The retention time of the test item lied within the range of the reference items. The partition coefficient log Pow of the test substance was determined to be log Pow = 2.81 for isomer 1 and 2.98 for isomer 2 at 23.6 °C and pH=7.
Reference
Calibration Data of the Reference Items
Reference item |
log Pow |
1st Calibration |
2nd Calibration |
||||
tR1 [min] |
k |
log k |
tR2 [min] |
k |
log k |
||
Benzonitrile |
1.6 |
2.366 |
3.79 |
0.579 |
2.369 |
3.80 |
0.580 |
Nitrobenzene |
1.9 |
2.979 |
5.03 |
0.702 |
2.983 |
5.04 |
0.702 |
Methyl benzoate |
2.1 |
3.188 |
5.45 |
0.736 |
3.189 |
5.46 |
0.737 |
Toluene |
2.7 |
5.896 |
10.9 |
1.04 |
5.893 |
10.9 |
1.04 |
Ethylbenzene |
3.2 |
8.863 |
16.9 |
1.23 |
8.866 |
16.9 |
1.23 |
Phenyl benzoate |
3.6 |
8.786 |
16.8 |
1.23 |
8.793 |
16.8 |
1.23 |
Biphenyl |
4.0 |
13.148 |
25.6 |
1.41 |
13.144 |
25.6 |
1.41 |
tR1 : Retention time 1. Injection
tR2 : Retention time 2. Injection
k : Capacity factor reference item
log Pow : Partition Coefficient (n-octanol / water)
Retention Times, Capacity Factors and Partition Coefficients of Isomer 1
Test item |
tR1 [min] |
k |
log k |
log Pow |
|
1st Calibration |
2nd Calibration |
||||
5.683 |
10.5 |
1.02 |
2.81 ±0.06 2.66 to 2.97 (95 % Cl) |
2.81 ± 0.06 2.66 to 2.97 (95 % Cl) |
|
5.678 |
10.5 |
1.02 |
|||
Mean |
5.681 |
10.5 |
1.02 |
2.81 |
Retention Times, Capacity Factors and Partition Coefficients of Isomer 2
Test item |
tR1 [min] |
k |
log k |
log Pow |
|
1st Calibration |
2nd Calibration |
||||
6.353 |
11.9 |
1.08 |
2.98 ± 0.06 2.82 to 3.14 (95% Cl) |
2.98 ± 0.06 2.82 to 3.14 (95 % Cl) |
|
6.347 |
11.8 |
1.07 |
|||
Mean |
6.350 |
11.9 |
1.08 |
2.98 |
1st calibration:
slope: 2.813; y-intercept: -0.0546; r2 0.9973
2nd calibration
slope: 2.816; y--intercept: -0.0586; r2 0.9974
Description of key information
The partition coefficient log Pow of the test substance was determined to be log Pow = 2.81 for isomer 1 and 2.98 for isomer 2 at 23.6 °C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.98
- at the temperature of:
- 23.6 °C
Additional information
A study was conducted in accordance with OECD TG 117 determine the partition coefficient of the test substance. Using the HPLC method partition coefficient Pow was determined in two individual measurements at 23 ± 1 °C. A calibration function (log K versus log Pow, linear fit) was determined using the literature values for Pow of the reference items and the retention times in the six determinations. The retention time of the test item lay within the range of the reference items. The partition coefficient log Pow of the test substance was determined to be log Pow = 2.81 for isomer 1 and 2.98 for isomer 2 at 23.6 °C and pH=7. For risk assessment a worst case logPow of 2.98 was used as key value.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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