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EC number: 203-733-6 | CAS number: 110-05-4
- 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:
- August 27, 2010 to September 28, 2010
- 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, done to a valid guideline and the study was conducted under GLP conditions.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Date of Signature: November 12, 2008
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Type:
- log Pow
- Partition coefficient:
- 3.2
- Temp.:
- 22 °C
- pH:
- 7.2
- Conclusions:
- During this study the Partition Coefficient (n-Octanol / Water) of Di-tert-butyl peroxide (CAS# 110-05-4) was determined and found to be 3.20 at 22 °C (Standard Deviation = ± 0.05) using the shake flask method. The pH in the aqueous phase was 7.2.
- Executive summary:
Vessels containing water and n-octanol with volume ratios of 1:1, 2:1 and 1:2 were shaken for 30 minutes at room temperature. Afterwards the samples were centrifuged and equilibrated for another 1 hour at room temperature. After dilution with acetonitrile the concentrations in both phases were determined by a GC-MS method. From the results obtained the n-octanol / water partition coefficient (log PBOWB) of Di-tert-butyl peroxide (CAS# 110-05-4) was calculated to be
log PBOWB = 3.20 at 22 °C
Standard Deviation =±0.05
The pH in the aqueous phase was 7.2.
Reference
Due to the results of the preliminary test, the log PBOWBof Di-tert-butyl peroxide (CAS# 110-05-4) at 22 °C was estimated to be in the range of about 1.4 and 1.9. On sponsor’s request, the shake flask method was chosen to conduct the main test.
During the main study, three tests were carried out, each in duplicate, with volume ratios of both solvents of 1:1, 2:1 and 1:2. After equilibration the concentration of the test item was determined in every phase by GC-MS. The results of the individual measurements are summarized in Table 2X. The tabulated values represent rounded results, which were obtained by calculation using the exact raw data. The log PBOWBwas calculated for each of the six vessels and was found to be in the range of 3.14 to –3.27. Details are given in Table 2X.
In order to check the analytical work, the mass balance for each vessel was calculated, too, and the recovery of the test item was found to be in the range of 108% to 124%.Details are given in Table 3X. The tabulated results represent rounded-off values obtained by calculations based on the exact raw data.
A typical chromatogram of a standard solution of the water matrix is given in attached Figure 1X. A typical chromatogram of a standard solution of the n-octanol matrix is given in attached Figure2X. A typical chromatogram of an aqueous sample solution is given in attached Figure 3 and of a sample solution in n-octanol in attached Figure 4X. A typical GC-MS chromatogram of a blank solution is shown in attached Figure 5X. An example of a calibration curve and the data for test item-standards used for water matrix is given in attached Figure 6 and Table 4 and used for n-octanol matrix is given in attached Figure7 and Table5X. The correlation coefficient rP2P in water was 0.9984 and in n-octanol was 0.9992 (optimum 1.0000). This reflects the linearity of the GC-MS-system within the calibration range of 0.037 µg/mL to 0.615 µg/mL of the test item in water matrix and of 0.308 µg/mL to 2.153 µg/mL of the test item in n-octanol matrix.
Table2 Calculation of the log PBOWB
Sample no. |
Concentration of the |
pH of the aqueous |
PBOWB |
log PBOWB |
|
n-octanol |
aqueous phase |
||||
|
[µg/mL] |
[µg/mL] |
|
|
|
1 |
850.18 |
0.62 |
7.03 |
1379.937 |
3.14 |
2 |
884.04 |
0.59 |
6.77 |
1506.490 |
3.18 |
3 |
856.29 |
0.46 |
7.66 |
1864.544 |
3.27 |
4 |
0.00 |
0.61 |
6.80 |
n.a. |
n.a. |
5 |
831.19 |
0.51 |
7.81 |
1645.284 |
3.22 |
6 |
948.39 |
0.58 |
6.82 |
1648.940 |
3.22 |
Mean value (rounded) = |
7.15 |
1609.039 |
3.20 |
||
Standard deviation = ± |
|
181.103 |
0.049 |
n.a. = not available. Sample 4 could not be evaluated because of an injection error.
Table3 Mass Balance for the Determination of the log PBOWB
|
n-Octanol Phase |
Aqueous Phase |
Mass found |
Mass of |
|
||||
Sample no. |
Volume |
Concentration |
Mass of test item |
Volume |
Concentration |
Mass of test item |
of test item in |
test item added |
Recovery |
|
[mL] |
[µg/mL] |
[mg] |
[mL] |
[µg/mL] |
[mg] |
[mg] |
[mg] |
[%] |
1 |
15.0 |
850.18 |
12.75 |
30.0 |
0.62 |
0.02 |
12.77 |
11.50 |
111 |
2 |
884.04 |
13.26 |
0.59 |
0.02 |
13.28 |
11.50 |
116 |
||
3 |
22.5 |
856.29 |
19.27 |
22.5 |
0.46 |
0.01 |
19.28 |
17.24 |
112 |
4 |
n.a. |
n.a. |
0.61 |
0.01 |
n.a. |
17.24 |
n.a. |
||
5 |
30.0 |
831.19 |
24.94 |
15.0 |
0.51 |
0.01 |
24.94 |
22.99 |
108 |
6 |
948.39 |
28.45 |
0.58 |
0.01 |
28.46 |
22.99 |
124 |
n.a. = not available. Sample 4 could not be evaluated because of an injection error.
Description of key information
Di-tert-butyl peroxide has an octanol-water partition coefficient of log Pow 3.2.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.2
- at the temperature of:
- 22 °C
Additional information
See:110-05-4, Partition coefficient (shake flask method), Elsner 2010, rs.
The partition coefficient was also determined by the HPLC method (Nijenhuis, 2010). In that study, the log Pow was found to be 5.2. The Nijenhuis study has been designated as a supporting study. Although the study was valid (Klimisch 1), the data are inconsistent with the water solubility of 170 mg/l and the two calculated values for the log Kow (3.45 and 1.5).
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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