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Diss Factsheets
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EC number: 942-932-9 | CAS number: -
- 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:
- 2013-07-25 to 2013-07-30
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- 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
- GLP compliance:
- no
- Remarks:
- The study was conducted under GLP equivalent conditions. The study was conducted under supervision of a quality assurance unit which had ensured e.g instrumentation validation, reagent/materials certification, analyst certification and providing SOPs.
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.3
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: 4-methylpentane-2,2-diyl dihydroperoxide
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.2
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: dioxybis-4-methylpentane-2,2-diyl dihydroperoxide
- Details on results:
- The capacity factor k for each reference substance was calculated from the average measured retention time tR of the substance and the average retention time of thiourea (= t0 is the dead time, i.e. the average time a solvent molecule needed to pass the column). The partition coefficient octanol/water (Kow) was deduced from the capacity factor (k) using a calibration plot of Log Kow versus Log k of the selected reference substances. The average measured Log Kow value for the test item was calculated with the retention time from two injections using the calibration plot of Log k versus Log Kow of the selected reference substances. Two peaks for the test substance were detected. Based on the molecular structure the peak response at the lowest retention time was considered to be representative for the monomer 4-methylpentane-2,2-diyl dihydroperoxide and the peak response at the highest retention time was considered to be representative for dioxybis-4-methylpentane-2,2-diyl dihydroperoxide. Values of log Kow derived from the different measurements fell within a range of ± 0.1 log units. The correlation coefficient R2 for the relationship between log k and log Kow of the reference substances was calculated to be higher than 0.9. Thus, all validation criteria were fulfilled.
- Conclusions:
- The log Pow of the monomer 4-methylpentane-2,2-diyl dihydroperoxide was determined to be 1.3 at 20 °C and the logPow of the dimer dioxybis-4-methylpentane-2,2-diyl dihydroperoxide was determined to be 4.2 at 20 °C respectively.
- 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. A solution of the test substance was prepared in methanol. The capacity factor k for each reference substance was calculated from the average measured retention time tR of the substance and the average retention time of thiourea. The partition coefficient octanol/water (Kow) was deduced from the capacity factor (k) using a calibration plot of Log Kow versus Log k of the selected reference substances. The linear regression parameters of the relationship log Pow = f(log k) were also calculated from the data obtained with the calibration mixture and, therewith, log Pow of the test substance was determined from its measured capacity factor. The value found for the partition coefficients n-octanol/water for the monomer (4-methylpentane-2,2-diyl dihydroperoxide ) are: 1.3 and for the dimer (dioxybis-4-methylpentane-2,2-diyl dihydroperoxide) 4.2 respectively. The determination was performed at 20 °C. Values of log Kow derived from the different measurements fell within a range of ± 0.1 log units. The correlation coefficient R2 for the relationship between log k and log Kow of the reference substances was calculated to be higher than 0.9. Thus, all validation criteria were fulfilled.
Reference
Substance |
log Kow theor. |
Average net retention time (min) |
Average log k |
Thiourea |
- |
0 |
|
Aniline |
0.9 |
0.46 |
-0.53 |
Methyl benzoate |
2.1 |
1.55 |
0.00 |
Bromobenzene |
3.0 |
3.69 |
0.38 |
Phenantrene |
4.5 |
12.19 |
0.90 |
Fluoranthene |
5.1 |
18.74 |
1.08 |
4,4'-DDT |
6.5 |
32.12 |
1.32 |
4-methylpentane-2,2-diyl dihydroperoxide |
- |
0.76 |
-0.31 |
dioxybis-4-methylpentane-2,2-diyl dihydroperoxide |
- |
7.71 |
0.70 |
Description of key information
The log Pow of the monomer 4-methylpentane-2,2-diyl dihydroperoxide was determined to be 1.3 at 20 °C and the logPow of the dimer dioxybis-4-methylpentane-2,2-diyl dihydroperoxide was determined to be 4.2 at 20 °C respectively.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.2
- at the temperature of:
- 20 °C
Additional information
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. A solution of the test substance was prepared in methanol. The capacity factor k for each reference substance was calculated from the average measured retention time tR of the substance and the average retention time of thiourea. The partition coefficient octanol/water (Kow) was deduced from the capacity factor (k) using a calibration plot of Log Kow versus Log k of the selected reference substances. The linear regression parameters of the relationship log Pow = f(log k) were also calculated from the data obtained with the calibration mixture and, therewith, log Pow of the test substance was determined from its measured capacity factor. The value found for the partition coefficients n-octanol/water for the monomer (4-methylpentane-2,2-diyl dihydroperoxide ) are: 1.3 and for the dimer (dioxybis-4-methylpentane-2,2-diyl dihydroperoxide) 4.2 respectively. The determination was performed at 20 °C. Values of log Kow derived from the different measurements fell within a range of ± 0.1 log units. The correlation coefficient R2 for the relationship between log k and log Kow of the reference substances was calculated to be higher than 0.9. Thus, all validation criteria were fulfilled.
The logPow of the third constituent was determined in a study according to OECD TG 117. The logPow of 4-methylpentan-2-one was determined to be 1.9 at pH 6.7 and 20 °C (Please refer to the ECHA disseminated dossier for more details).
In conclusion the logPow of the dimer was regarded as worst case assumption and was therefore chosen as key value for chemical safety assessment.
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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