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EC number: 236-050-7 | CAS number: 13122-18-4
- 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

Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 2010-02-23 to 2010-03-22
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with national standard methods
- 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)
- Version / remarks:
- 2008
- 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:
- 5.16
- Temp.:
- 25 °C
- Key result
- Type:
- Pow
- Partition coefficient:
- 142 923
- Temp.:
- 25 °C
- Details on results:
- The partition coefficient Pow was determined based on a calibration curves using nine reference items.
The capacity factors k were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values. - Conclusions:
- The log Pow is determined to be 5.16 ± 0.002 (with 95 % confidence interval). The estimated Pow is 142923 ± 609 (with 95 % confidence interval).
- Executive summary:
The partition coefficient Pow of tert-Butylperoxy-3,5,5-trimethylhexanoat was determined using HPLC. The test item was dissolved in acetonitrile. The concentration of this solution was 1 mg/mL. It was diluted with eluent to 100 μg/mL. The partition coefficient Pow was determined based on a calibration curves using nine reference substances. The capacity factors k were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values.
The log Pow is determined to be 5.16 ± 0.002 (with 95 % confidence interval). The estimated Pow is 142923 ± 609 (with 95 % confidence interval) at 25 °C. Quality criteria were met, as values of log P derived from individual measurements fell within a range of 0.1 log units.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2014-09-03
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- The study is regarded as reliable without restrictions because it was conducted in compliance with GLP regulation and guideline. Deficiencies: The pH value of the test solution was not measured. This deviation has no influence on the outcome of this study as the test item does not contain any ionic structure which can be affected by the pH value.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Version / remarks:
- dated 2006-03-22
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: Regualtion (EC) 440/2008 Part A. A.28 dated 2014-01-24
- 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:
- 4.4
- Temp.:
- 25 °C
- Remarks on result:
- other: The pH value of the test solution was not measured. This has no influence on the outcome of this study as the test item does not contain any ionic structure which can be affected by the pH value.
- Key result
- Type:
- Pow
- Partition coefficient:
- 27 000
- Temp.:
- 25 °C
- Remarks on result:
- other: The pH value of the test solution was not measured. This has no influence on the outcome of this study as the test item does not contain any ionic structure which can be affected by the pH value.
- 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.
- Conclusions:
- Using the slow -stirring method the log Pow was determined to be 4.4 at 25 °C.
- Executive summary:
A study was conducted according to OECD TG 123 and Regulation (EC) 440/2008 part A A.28 to determine the log Pow of the test item. In a preliminary test the length of the equilibration period was assessed. At time points 24, 29, 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 using a HPLC method. The logarithmic values of partition coefficient octanol/water (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. A stirring time of 24 hours was chosen to be applied in the definitive test. Three reaction vessels were filled with 980 mL of octanol saturated water and with 20 mL test item dissolved in water saturaed octanol. 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 log Pow values of the replicates were calculated using the final concentrations. The average log Pow value for the test substance was calculated to be 4.4 at 25 °C.
Referenceopen allclose all
Measured and calculated data of TBPIN:
Chemical name |
Retention time (min) |
log k |
log Pow |
Pow |
Repeatability log unit |
Calculated |
|||||
TBPIN |
15.31 |
0.701 |
5.16 |
143631 |
0.0 |
15.31 |
0.701 |
5.16 |
143631 |
||
15.29 |
0.701 |
5.15 |
142781 |
||
15.29 |
0.701 |
5.15 |
142781 |
||
15.28 |
0.700 |
5.15 |
142357 |
||
15.28 |
0.700 |
5.15 |
142357 |
||
Mean |
15.29 |
0.701 |
5.16 |
142923 |
- |
Conf.int.(95%) |
0.01 |
- |
0.002 |
609 |
- |
CV% |
0.1 |
- |
- |
- |
- |
Results of preliminary test
The concentration of test substance in the 1-octanol and water phase, analysed at the different time points.
Time |
Octanol phase |
Water phase |
|
|
||||
point |
meas. conc. |
dilution |
final conc. |
meas. conc. |
dilution |
final conc. |
Pow |
log Pow |
hrs |
mg/L |
factor |
µg/L |
µg/L |
factor |
µg/L |
|
|
24 |
324.6 |
10 |
3245554 |
94.0 |
1 |
94.0 |
3.5.E+04 |
4.5 |
29 |
322.0 |
10 |
3219719 |
101.3 |
1 |
101.3 |
3.2.E+04 |
4.5 |
48 |
329.8 |
10 |
3298345 |
98.4 |
1 |
98.4 |
3.4.E+04 |
4.5 |
72 |
259.1 |
10 |
2591083 |
93.5 |
1 |
93.5 |
2.8.E+04 |
4.4 |
Average |
3.2.E+04 |
4.5 |
||||||
St. dev. |
0.042 |
|||||||
|
|
|
|
|
|
p-value |
|
0.010 |
The logarithmic values of partition coefficient octanol/water (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. For practical reasons, an equilibration period of 24 hours was chosen to be used during the definitive test.
Results of definitive test
The concentration of test substance in the 1-octanol and water phase was analysed after 24 hours.
|
Octanol phase |
Water phase |
|
|
||||
Replicate |
meas. conc. |
dilution |
final conc. |
meas. conc. |
dilution |
final conc. |
Pow |
log Pow |
|
mg/L |
factor |
µg/L |
µg/L |
factor |
µg/L |
|
|
1 |
273.4 |
10 |
2733820 |
100.9 |
1 |
100.9 |
2.7.E+04 |
4.4 |
2 |
278.3 |
10 |
2782533 |
100.6 |
1 |
100.6 |
2.8.E+04 |
4.4 |
3 |
273.1 |
10 |
2731056 |
102.5 |
1 |
102.5 |
2.7.E+04 |
4.4 |
Average |
2.7.E+04 |
4.4 |
||||||
St. dev. |
|
0.008 |
Description of key information
Using the slow-stirring method according to OECD TG 123 the log Pow was determined to be 4.4 at 25 °C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.4
- at the temperature of:
- 25 °C
Additional information
Slow stirring method
A study was conducted according to OECD TG 123 and Regulation (EC) 440/2008 part A A.28 to determine the log Pow of the test item. In a preliminary test the length of the equilibration period was assessed. Using a HPLC method at time points 24, 29, 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 logarithmic values of partition coefficient octanol/water (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. A stirring time of 24 hours was chosen to be applied in the definitive test. Three reaction vessels were filled with 980 mL of octanol saturated water and 20 mL of test item dissolved in water saturated octanol and thermostated. 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 log Pow values of the replicates were calculated using the final concentrations. The average log Pow value for the test substance was calculated to be 4.4 at 25 °C.
HPLC method
The partition coefficient Pow of tert-Butylperoxy-3,5,5-trimethylhexanoat was determined using HPLC. The test item was dissolved in acetonitrile. The concentration of this solution was 1 mg/mL. It was diluted with eluent to 100 μg/mL. The partition coefficient Pow was determined based on a calibration curves using nine reference substances. The capacity factors k were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values. The log Pow was determined to be 5.16 ± 0.002 (with 95 % confidence interval). The estimated Pow is 142923 ± 609 (with 95 % confidence interval) at 25 °C. Quality criteria were met, as values of log P derived from individual measurements fell within a range of 0.1 log units.
Conclusion
The HPLC method according to OECD TG 107 was conducted to estimate the logPow of the test item. Using the HPLC method the log Pow was not measured directly but from a correlation between log k (capacity factor) and log Pow or a series of reference substances. It therefore depends on the choice of reference substances. The log Pow was determined to be 5.16 at 20 °C. The log Pow value was close to the threshold value of 5.00 used in chemical safety assessment. Thus, for a more accurate determination of the log Pow a second study was conducted in accordance with OECD TG 123. Three independent trials were conducted. The concentration of the test item in each phase was determined using a HPLC-UV method. The average logPow of the three trails was calculated to be 4.4. The logPow value determined using slow-stirring method was regarded to be more reliable as the concentration of the test item in each phase was measured directly after the equilibrium was reached.
Therefore, a logPow of 4.4 was chosen as key value for chemical safety assessment.
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