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EC number: 200-657-5 | CAS number: 67-51-6
- 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:
- 04 May to 17 August 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results. The study report was conclusive, with experiments conducted according to appropriate and valid guidelines and conducted under GLP conditions.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- 140
- Temp.:
- 35 °C
- Remarks on result:
- other: Temperature ± 1ºC. The pH was not reported.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.1
- Temp.:
- 35 °C
- Remarks on result:
- other: Temperature ± 1ºC. The pH was not reported.
- Details on results:
- PRELIMINARY STUDY
Calculation of the Pow, Rekker method: The Pow of the test material was calculated to be 8.1 (log Pow 0.91).
Calculation of pKa: No pKa values for acidic and basic groups in the molecular structure of the test material in the logarithm range of 1 - 14 were calculated.
MAIN STUDY
HPLC results:
In the chromatogram of the test material, one test material peak was observed.
The results of the HPLC method are given in the Table 2. - Conclusions:
- Under the conditions of the test, the partition coefficient of the test material was determined to be Pow 1.4 x 10² and log Pow 2.1, using the HPLC method.
- Executive summary:
The partition coefficient of the test material was determined using the HPLC method performed in accordance with GLP and to the standardised guidelines OECD 117, EU method A.8 and EPA OPPTS 830.7570.
The partition coefficient was first calculated in a preliminary test by the Rekker method to be Pow 8.1, log Pow 0.91. No pKa values for acidic and basic groups in the molecular structure of the test material were calculated using the Perrin calculation method in the logarithm range of 1 - 14. Based on the calculation it was decided to perform the HPLC method at neutral pH for an accurate determination of the Pow.
Under the conditions of the test, the partition coefficient of the test material was determined to be Pow 1.4 x 10² and log Pow 2.1.
Reference
Table 2. Pow of the Test Material and Reference Substances
Substance |
tr,1 (min) |
tr,2 (min) |
Mean tr (n=2) |
Log Pow |
Pow |
Formamide (t0) |
1.150 |
1.151 |
1.151 |
|
|
Ethylmethylketone |
1.373 |
1.373 |
|
0.3 |
|
Benzylalcohol |
1.451 |
1.453 |
|
1.1 |
|
Nitrobenzene |
1.935 |
1.937 |
|
1.9 |
|
Toluene |
3.184 |
3.187 |
|
2.7 |
|
Bromobenzene |
3.357 |
3.386 |
|
3.0 |
|
1,4-Dichlorobenzene |
4.120 |
4.123 |
|
3.4 |
|
Test Material |
2.167 |
2.167 |
2.167 |
2.1 |
1.4 x 10² |
Description of key information
The partition coefficient of 3,5-Dimethylpyrazole was determined to be Pow 1.4 x 10^2 and log Pow 2.1, in a key study (Baltussen, 2012) performed according to OECD 1147, EU method A.8 and EPA OPPTS 830.7570. A QSAR prediction has also been included as supporting data.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.1
- at the temperature of:
- 35 °C
Additional information
The partition coefficient of the test material has been addressed by providing one key and one supporting study.
Baltussen (2012) has been provided as the key study, where the partition coefficient was determined to be Pow 1.4 x 10² and log Pow 2.1 using the HPLC method. The study was performed in line with GLP and standardised guidelines and had thus been assigned a reliability score of 1 using the principles for assessing data quality as set out in Klimisch (1997).
A prediction made using the KOWWIN (v 1.68) model within the QSAR EPISuite has been provided as supporting data. The test material was predicted to have a partition coefficient of log Pow 1.15. The prediction has been assigned a reliability score of 4, according to the principles of Klimisch (1997).
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.