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EC number: 247-955-1 | CAS number: 26748-41-4
- 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:
- 2014-02-24 to 2014-03-25
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5
- Temp.:
- 25 °C
- Remarks on result:
- other: pH value not stated in the report
- Details on results:
- The concentration of test substance in the 1-octanol and water phase was analysed after 24 hours. The Log Pow values of the replicates were calculated using the final concentrations. The average Log Pow value for tert-butyl peroxyneodecanoate was calculated to be 5.0. The observed partition coefficient showed that the test substance dissolved well in 1-octanol and only poorly in water.
- Conclusions:
- Using the slow stirring method the log Pow was determined to be 5.00 at 25 °C.
- Executive summary:
A study was conducted according to OECD TG 123 slow stirring method to determine the partition coefficient of the test substance. In a preliminary test the length of the equilibration period was assessed. Therefore one reaction vessel was prepared according to the test procedure. At time points 6, 24, 48 and 72 hours after adding the test substance, the concentration of the test substance was determined in both the 1-octanol and water phase. The Log Pow calculated using the final concentrations of the test substance at four consecutive time points, showed no significant difference over the several time points. Thus, for practical reasons, an equilibration period of 24 hours was chosen to be used during the definitive test. In the main test 3 reaction vessels were prepared following the test protocol. The test was performed in the dark and at a temperature of 25 ± 1 °C. At 24 hours after adding the test substance, stirring was stopped and samples were taken from the octanol as well as the water phase. The samples were analysed using HPLC method with UV detection. Two different method were used for the determination of octanol and water samples. For the determination of the aqueous samples a Solid Phase extraction was conducted. The octanol samples were directly measured. The concentrations of the test substance in the samples were calculated from the relation between concentration of standards and peak area obtained with quadratic regression analysis. The average Log Pow value for tert-butyl peroxyneodecanoate was calculated to be 5.0. All validation criteria were fulfilled. No observations were made which have cause doubts concerning the validity of the study outcome.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 2002-05-14 to 2002-05-16
- 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)
- Version / remarks:
- adopted March 30, 1989
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- December 1992
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 5.1 - <= 5.4
- Temp.:
- 20 °C
- pH:
- 5.9
- Details on results:
- Six common standards, which have known log Pow values in the range of 1.1 to 6.2, were used as reference standards during the main test. The test item solution was injected three times and combined reference item solution was injected six times. The thiourea solution was injected two times. The log Pow was calculated using a regression curve. The test item produces 5 peaks during the HPLC run which correspond to the log Pow beetween 5.1 and 5.4. The chromatography of the test item shwoed five peaks with well-defined and reproducible retention times. The five peaks arise from the different geometric isomers present in the test item. The resultant log Pow was in the range of the estimated value found during the preliminary test. Based on the chromatographic data, the test item was considered to be stable during the test procedure.
- Conclusions:
- The n-octanol/water partition coefficient of tert-butyl peroxyneodecanoate was determined to be between log Pow = 5.1 to log Pow = 5.4 using the HPLC method.
- Executive summary:
The partition coefficient (n-octanol/water) of tert-butyl peroxyneodecanoate was determined using the HPLC method according to EU method A.8 and OECD guideline no. 117. The n-octanol/water partition coefficient of tert-butyl peroxyneodecanoate was determined to be between log Pow = 5.1 to log Pow = 5.4.
Referenceopen allclose all
Results of definitive test
Replicate | Octanol phase | Water phase | Pow | log Pow | ||||
meas. conc. mg/L | dilution factor | final conc. µg/L | meas. conc. mg/L | dilution factor | final conc. µg/L | |||
1 | 172.6 | 15 | 2588496 | 25.5 | 1 | 25.5 | 1.0.E+05 | 5.0 |
2 | 174.9 | 15 | 2624142 | 25.9 | 1 | 25.9 | 1.0.E+05 | 5.0 |
3 | 172.0 | 15 | 2579322 | 26.8 | 1 | 26.8 | 9.6.E+04 | 5.0 |
Calibration curves
Date | Matrix | Calibration curve | R2 | Accuracy |
17-03-2014 | water | y = -1.34E-06x2 + 0.010x + 0.034 | 0.9999 | 96.2 – 102.8 % |
octanol | y = -7.97E-06x2 + 0.034x – 0.026 | 0.9985 | 90.9 – 110.3 % | |
18-03-2014 | water | y = 1.27E-07x2 + 0.009x + 0.070 | 0.9999 | 95.0 – 109.8 % |
octanol | y = -1.23E-05x2 + 0.032x – 0.003 | 0.9992 | 94.5 – 107.4 % | |
19-03-2014 | water | y = 1.88E-06x2 + 0.008x + 0.096 | 0.9998 | 95.6 – 104.7 % |
octanol | y = 4.60E-06x2 + 0.027x + 0.283 | 0.9997 | 90.7 – 112.4 % | |
20-03-2014 | water | y = -2.16E-06x2 + 0.011x + 0.055 | 0.9997 | 95.1 – 104.9 % |
octanol | y = 1.35E-06x2 + 0.033x – 0.003 | 0.9985 | 91.0 – 110.5 % | |
25-03-2014 | water | y = -2.39E-07x2 + 0.010x + 0.068 | 0.9999 | 92.7 – 101.7 % |
octanol | y = -1.05E-05x2 + 0.036x – 0.089 | 0.9991 | 92.8 – 114.7 % |
Description of key information
The n-octanol/water partition coefficient of tert-butylperoxyneodecanoate was determined to be logPow = 5.0 using the slow stirring method.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5
- at the temperature of:
- 25 °C
Additional information
Summary
Two studies were conducted to determine the partition coefficient octanol/water of the test substance.
In a first approach using the HPLC method according to OECD TG 117 the log Pow was determined to be in range from 5.1 to 5.4 at 20 °C. This method was used for screening purposes. According to the Guidance on information requirements and chemical safety assessment (IR/CSA) Chapter R.7a Version 2.3 as of December 2013, the slow-stirring method is recommended for substances with an estimated log Pow >5. Thus, a second study according to OECD TG 123 was conducted to refine and verify the former determined logPow. The log Pow was determined as average of three independent experiments. This study was conducted at a temperature of 25 °C which is the recommended value of the IR/CSA guidance. In contrary as the OECD TG 117 gives no further specification this study was conducted at 20 °C. As the log Pow is temperature-dependent the determination at 25 °C was regarded to be most reliable as it is in line with the guidance requirements. Furthermore, the calculation of the log Pow according to OECD 123 is based on the directly measured concentration of the test substance in each phase. In contrast, the HPLC method is based on an indirect determination of the log Pow using the retention time. Taken all aspects into account the log Pow of 5.00 was regarded as most reliable and was, therefore, chosen as key parameter for risk assessment.
OECD 117 HPLC method (RCC ltd 2002)
The partition coefficient (n-octanol/water) of tert-butyl peroxyneodecanoate was determined using the HPLC method according to EU method A.8 and OECD guideline no. 117. The n-octanol/water partition coefficient of tert-butyl peroxyneodecanoate was determined to be between log Pow = 5.1 and log Pow = 5.4.
OECD TG 123 slow stirring method (Akzo Nobel N.V. 2014)
A study was conducted according to OECD TG 123 slow stirring method to determine the partition coefficient of the test substance. In a preliminary test the length of the equilibration period was assessed. Therefore, one reaction vessel was prepared according to the test procedure. At time points 6, 24, 48 and 72 hours after adding the test substance, the concentration of the test substance was determined in both the 1-octanol and water phase. The Log Pow calculated using the final concentrations of the test substance at four consecutive time points, showed no significant difference over the several time points. Thus, for practical reasons, an equilibration period of 24 hours was chosen to be used during the definitive test. In the main test 3 reaction vessels were prepared following the test protocol. The test was performed in the dark and at a temperature of 25 ± 1 °C. At 24 hours after adding the test substance, stirring was stopped and samples were taken from the octanol as well as the water phase. The samples were analysed using HPLC method with UV detection. Two different method were used for the determination of octanol and water samples. For the determination of the aqueous samples a Solid Phase extraction was conducted. The octanol samples were directly measured. The concentrations of the test substance in the samples were calculated from the relation between concentration of standards and peak area obtained with quadratic regression analysis. The average Log Pow value for tert-butyl peroxyneodecanoate was calculated to be 5.0. All validation criteria were fulfilled. No observations were made which have cause doubts concerning the validity of the study outcome.
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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