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EC number: 279-510-2 | CAS number: 80584-99-2
- 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:
- 2016-08-24 to 2017-02-14
- 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)
- Deviations:
- yes
- Remarks:
- A test item solution dissolved in pure methanol was injected in the HPLC. This deviation is stated as uncritical because the inject volume of the pure methanol solution is very small, therefore solvent does not affect the retention time of the test item.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- 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:
- 3.7 - 3.8
- Remarks on result:
- other: See remarks
- Remarks:
- Variations of the retention times of reference items and test item are very small. Therefore a stable configuration of the HPLC-column can be assumed. The correlation log /log Pow is good: the coefficient of determination r*2 was calculated with 0.9523. This value was considered as sufficiently high to use the calibration function for the determination of the log Pow of the test item VOELOFA Monomer.
- Details on results:
- For detailed results please refer to table 1-6 in box " Any other information on results incl. tables".
- Conclusions:
- The partition coefficient log Pow of VOELOFA Monomer was determined by using the "HPLC-method", as described in OECD test guideline 117. Using the correlation log k / log Pow, the log Pow of test item VOELOFA Monomer was calculated as 3.7 ± 0.0 - 3.8 ± 0.0 (mean ± standard deviation).
- Executive summary:
The partition coefficient log Pow of VOELOFA Monomer was determined by using the "HPLC-method", as described in OECD test guideline 117. Eight reference items with different retention times and thiourea for the determination of the dead time were used to produce a calibration curve. The capacity factor k was calculated for each reference item from the retention time of thiourea and the retention time of the respective reference item. A calibration function (log k vs. log Pow) was determined using the literature values for Pow of the reference items and the retention times in the six determinations. The chromatogram of the test item gave two peaks. Using the correlation log k / log Pow, the log Pow was calculated as 3.7 ± 0.0 - 3.8 ± 0.0 (mean ± standard deviation).
Reference
Results:
The retention times which were recorded for the reference items are presented in table1:
Table 1: Retention times (RT) of reference items |
||||||
Compound |
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
RT 6 |
|
Min. |
Min. |
Min. |
Min. |
Min. |
Min. |
Thiourea |
1.463 |
1.465 |
1.459 |
1.468 |
1.462 |
1.465 |
2-Butanone |
1.789 |
1.790 |
1.785 |
1.793 |
1.786 |
1.792 |
Benzyl alcohol |
1.935 |
1.936 |
1.931 |
1.939 |
1.932 |
1.938 |
Acetophenone |
2.216 |
2.218 |
2.212 |
2.221 |
2.213 |
2.219 |
Nitrobenzene |
2.463 |
2.464 |
2.459 |
2.469 |
2.461 |
2.467 |
Benzene |
3.165 |
3.166 |
3.161 |
3.170 |
3.162 |
3.170 |
Toluene |
4.254 |
4.252 |
4.250 |
4.259 |
4.252 |
4.258 |
Naphthalene |
5.139 |
5.138 |
5.135 |
5.146 |
5.140 |
5.145 |
Diphenylether |
6.766 |
6.766 |
6.762 |
6.776 |
6.765 |
6.773 |
For each reference item, the calculated capacity factors are presented in table 2:
Table 2: Capacity factors of reference items |
||||
Compound |
Retention time mean |
Retention time standard deviation |
Retention time relative standard deviation |
k |
|
Min. |
Min. |
% |
|
Thiourea |
1.463 |
0.003 |
0.220 |
0.0000 |
2-Butanone |
1.789 |
0.003 |
0.188 |
0.2225 |
Benzyl alcohol |
1.935 |
0.003 |
0.177 |
0.3221 |
Acetophenone |
2.216 |
0.003 |
0.155 |
0.5145 |
Nitrobenzene |
2.464 |
0.004 |
0.151 |
0.6835 |
Benzene |
3.166 |
0.004 |
0.125 |
1.1631 |
Toluene |
4.254 |
0.003 |
0.079 |
1.9069 |
Naphthalene |
5.141 |
0.004 |
0.079 |
2.5126 |
Diphenylether |
6.768 |
0.005 |
0.076 |
3.6245 |
The values for log k and log Pow of the reference items are presented in table 3:
Table 3: Log k and log Pow of reference items |
||
Compound |
log k |
log Pow |
2-Butanone |
-0.6528 |
0.30 |
Benzyl alcohol |
-0.4920 |
1.10 |
Acetophenone |
-0.2886 |
1.70 |
Nitrobenzene |
-0.1653 |
1.90 |
Benzene |
0.0656 |
2.10 |
Toluene |
0.2803 |
2.70 |
Naphthalene |
0.4001 |
3.60 |
Diphenylether |
0.5593 |
4.20 |
Correlation results:
Dead time is 1.463 +/- 0.003 minutes, with RSD 0.22% The RSD of the retention times of the reference items lay all below 0.5%
Test item results:
The retention times of the test item are presented in table 4:
Table 4: Retention times of test item |
||
Measurement |
Peak 1 |
Peak 2 |
|
Min. |
Min. |
Measurement 1 |
5.665 |
6.034 |
Measurement 2 |
5.658 |
6.030 |
Measurement 3 |
5.662 |
6.035 |
Mean |
5.662 |
6.033 |
Standard deviation |
0.003 |
0.003 |
Table 5: Areas of test item |
||||
Measurement |
Area peak 1 |
Relative area peak 1 |
Area peak 2 |
Relative area peak 2 |
|
mAU*min |
% |
mAU*min |
% |
Measurement 1 |
7.9932 |
38.83 |
12.5938 |
66.93 |
Measurement 2 |
8.0351 |
38.89 |
12.6244 |
66.91 |
Measurement 3 |
8.0879 |
38.74 |
12.7867 |
66.92 |
Mean |
8.0387 |
38.82 |
12.6683 |
66.92 |
Relative standard deviation |
0.590 % |
0.191 % |
0.819 % |
0.121 % |
The calculated values are presented in table 6:
Table 6: Capacity factor, log capacity factor, log Pow test item peaks |
||||
Peak 1 |
Measurement No. |
k |
log k |
log Pow |
1 |
2.8706 |
0.4580 |
3.686 |
|
2 |
2.8664 |
0.4573 |
3.684 |
|
3 |
2.8690 |
0.4577 |
3.685 |
|
Mean |
|
|
3.685 |
|
Standard Dev. |
|
|
0.001 |
|
Peak 2 |
1 |
3.1231 |
0.4946 |
3.796 |
2 |
3.1202 |
0.4942 |
3.795 |
|
3 |
3.1238 |
0.4947 |
3.796 |
|
Mean |
|
|
3.796 |
|
Standard Dev. |
|
|
0.001 |
Log Pow was calculated from the capacity factor as follows:
Log Pow (log k + 0.7689) / 0.3328
Description of key information
The partition coefficient log Pow of VOELOFA Monomer was determined by using the "HPLC-method", as described in OECD test guideline 117. Eight reference items with different retention times and thiourea for the determination of the dead time were used to produce a calibration curve. The capacity factor k was calculated for each reference item from the retention time of thiourea and the retention time of the respective reference item. A calibration function (log k vs. log Pow) was determined using the literature values for Pow of the reference items and the retention times in the six determinations. The chromatogram of the test item gave two peaks. Using the correlation log k / log Pow, the log Pow was calculated as 3.7 ± 0.0 - 3.8 ± 0.0 (mean ± standard deviation).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.7
Additional information
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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