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EC number: 263-034-7 | CAS number: 61789-12-6
- 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:
- 17. Aug. 2018 to 24. Aug. 2018
- 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:
- OECD Guidelines for the Testing of Chemicals, Method No. 117, adopted 13. April 2004: “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method“.
- Deviations:
- yes
- Remarks:
- See "Any other information" for details
- Qualifier:
- according to guideline
- Guideline:
- other: EC No. 440/2008, Method A.24
- Version / remarks:
- Commission Regulation (EU) 2016/266 adopted 7 December 2015 amending Regulation EC No. 440/2008, Method A.24 “Partition Coefficient (N-OCTANOL/WATER), HIGH PERFORMANCELIQUID CHROMATOGRAPHY (HPLC) METHOD
- Deviations:
- yes
- Remarks:
- See "Any other information" for details
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- No further details specified in the study report.
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 4.761 - <= 6.5
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified in the study report
- Details on results:
- Result
Using the correlation log k / log POW, the log POW of peak 1 of the test item
LUMULSE GMT-K was calculated as 4.761 ± 0.001 (mean ± standard deviation). The log POW of test item peak 2 was extrapolated with 6.551 ± 0.002. For test item peaks 3 – 7 no calculations could be performed, because these peaks eluted in the not isocratic part of the HPLC program. Because the retention time of the test item peaks 3 - 7 is higher than the retention time of DDT (27.1 min.), the log POW of these peaks is stated as > 6.5 (log POW of DDT as reference with the highest log POW).
The log POW of test item LUMULSE GMT-K is stated as range 4.761 to > 6.5.
DISCUSSION
Variations in the retention times of reference items and test item were very small, demonstrating a sta-ble configuration of the HPLC-column.
The correlation log k / log POW is good: the coefficient of determination r2 was calculated with 0.995. This value was considered as sufficiently high to use the calibration function for the determination of the log POW of the test item LUMULSE GMT-K.
A test item solution, prepared in methanol, showed seven signals. Only one test item peak lay in the cali-brated range. Peak 1 has a log POW of 4.761 ± 0.001 (mean ± standard deviation). Peak 2 eluted in the iso-cratic part of the program too but outside the calibrated range. The log POW of test item peak 2 was ex-trapolated with 6.551 ± 0.002.
Five peaks eluted in the not isocratic part of the HPLC program after the retention time of DDT and change of the mobile phase to 100 % methanol. The mobile phase was changed to 100 % methanol to show, that the test item contains ingredients, which are detectable and elute from the HPLC column after DDT. The log POW of these test item peaks are stated as > 6.5 (log POW of DDT).
The log POW of test item LUMULSE GMT-K is stated as range 4.761 to > 6.5 therefore.
No observations were made which might cause doubts concerning the validity of the study outcome. - Conclusions:
- The log POW of test item LUMULSE GMT-K is stated as range 4.761 to > 6.5.
- Executive summary:
Determination of the log POW of LUMULSE GMT-K using the HPLC method according to OECD 117 resp. EU A.24
Findings:
The study was performed using an HPLC with a C18 column. Eight reference items with different retention times and thiourea for the determination of the dead time were used to produce a calibration curve, since retention time on hydrophobic columns and POW are correlated. The reference items were chosen based on the results of the pre-test.
A test item solution in methanol showed signals with UV detection before and after the retention time of DDT and also after the change of the mobile phase to 100 % methanol. The mobile phase methanol/water 75/25 % (v/v) was changed after 35 minutes to 100 % methanol to show, that the test item contains ingredients, which are detectable and elute from the HPLC column after DDT.
One vial was filled with the reference item mix and one vial with the test item solution. The vials were analysed using the HPLC with the program described below. First one injection from the solvent blank methanol was made. Then three injections were measured from the reference item mix, three injections from the test item and two injections from the reference item mix.
For each reference item, the capacity factor k was calculated from the retention time of thiourea and the retention time of the respective reference item.
A calibration function (log k versus log POW, linear fit) was determined using the literature values for POW of the reference items and the retention times in the five determinations.
The test item solution, prepared in methanol, showed seven signals. Only test item peak 1 lay in the calibrated range. With the calibration function log k versus log POW, the corresponding log POW of peak 1 was determined with: 4.761 ± 0.001 (mean ± standard deviation).
Peak 2 eluted in the isocratic part of the program too but outside the calibrated range. The log POW of test item peak 2 was extrapolated with 6.551 ± 0.002.
Five peaks eluted in the not isocratic part of the HPLC program after the retention time of DDT and change of the mobile phase to 100 % methanol. The log POW of these test item peaks are stated as > 6.5 (log POW of DDT).
The log POW of test item LUMULSE GMT-K is stated as range 4.761 to > 6.5.
Reference
Findings and Results
Reference Items
Measurement Data
The retention times which were recorded for the reference items are presented in the following table.
Retention Times (RT) Reference Items and dead time marker
Compound |
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
|
min. |
min. |
min. |
min. |
min. |
Thiourea |
1.393 |
1.393 |
1.397 |
1.393 |
1.393 |
2-Butanone |
1.707 |
1.707 |
1.710 |
1.707 |
1.710 |
Acetophenone |
2.110 |
2.113 |
2.117 |
2.113 |
2.117 |
Naphthalene |
4.780 |
4.790 |
4.793 |
4.787 |
4.797 |
Diphenyl ether |
6.220 |
6.230 |
6.237 |
6.233 |
6.247 |
Phenanthrene |
8.700 |
8.717 |
8.727 |
8.720 |
8.740 |
Fluoranthene |
11.873 |
11.897 |
11.913 |
11.910 |
11.937 |
Triphenylamine |
20.133 |
20.163 |
20.200 |
20.200 |
20.243 |
DDT |
27.073 |
27.087 |
27.127 |
27.163 |
27.213 |
Calculated Values
For each reference item, the calculated capacity factors are presented in the following table.
Capacity factors Reference Items and dead time marker
Compound |
Retention Time |
Retention Time |
Retention Time |
k |
|
min. |
min. |
% |
|
Thiourea |
1.394 |
0.001 |
0.107 |
0.0000 |
2-Butanone |
1.708 |
0.002 |
0.107 |
0.2253 |
Acetophenone |
2.114 |
0.003 |
0.132 |
0.5165 |
Naphthalene |
4.789 |
0.006 |
0.134 |
2.4357 |
Diphenyl ether |
6.233 |
0.010 |
0.156 |
3.4715 |
Phenanthrene |
8.721 |
0.015 |
0.167 |
5.2559 |
Fluoranthene |
11.906 |
0.023 |
0.195 |
7.5409 |
Triphenylamine |
20.188 |
0.042 |
0.206 |
13.4821 |
DDT |
27.133 |
0.057 |
0.211 |
18.4639 |
log POW / log k
The values for log k and log POW of the reference items are presented in the following table:
log k and log POW of Reference Items
Compound |
log k |
log POW |
2-Butanone |
-0.6473 |
0.3 |
Acetophenone |
-0.2869 |
1.7 |
Naphthalene |
0.3866 |
3.6 |
Diphenyl ether |
0.5405 |
4.2 |
Phenanthrene |
0.7206 |
4.5 |
Fluoranthene |
0.8774 |
5.1 |
Triphenylamine |
1.1298 |
5.7 |
DDT |
1.2663 |
6.5 |
Test Item LUMULSE GMT-K
Measurement Data
The retention times and areas of the test item peaks are presented in the following tables:
Retention Times (RT) Test Item
Measurement |
RT 1 |
RT 2 |
RT 3 |
RT 4 |
|
min. |
min. |
min. |
min. |
Measurement 1 |
9.4300 |
31.8500 |
38.5967 |
38.7567 |
Measurement 2 |
9.4167 |
31.7733 |
38.5900 |
38.7500 |
Measurement 3 |
9.4233 |
31.8400 |
38.5933 |
38.7533 |
Mean |
9.423 |
31.821 |
38.593 |
38.753 |
Standard Deviation |
0.007 |
0.042 |
0.003 |
0.003 |
|
|
|
|
|
Measurement |
RT 5 |
RT 6 |
RT 7 |
|
|
min. |
min. |
min. |
|
Measurement 1 |
39.2400 |
44.2833 |
45.4167 |
|
Measurement 2 |
39.2267 |
44.2933 |
45.3867 |
|
Measurement 3 |
39.2300 |
44.2767 |
45.3767 |
|
Mean |
39.232 |
44.284 |
45.393 |
|
Standard Deviation |
0.007 |
0.008 |
0.021 |
|
Peak Areas Test Item
Measurement |
Area Peak 1 |
Relative Area |
Area Peak 2 |
Relative Area |
|
mAU*min |
% |
mAU*min |
% |
Measurement 1 |
2.9018 |
9.28 |
0.9988 |
3.19 |
Measurement 2 |
2.8641 |
9.28 |
0.9974 |
3.23 |
Measurement 3 |
2.9377 |
9.70 |
0.8086 |
2.67 |
Mean |
2.901 |
9.42 |
0.935 |
3.03 |
Relative Standard Deviation |
1.27 % |
2.61 % |
11.70 % |
10.32 % |
Measurement |
Area Peak 3 |
Relative Area |
Area Peak 4 |
Relative Area |
|
mAU*min |
% |
mAU*min |
% |
Measurement 1 |
8.8851 |
28.41 |
1.0270 |
3.28 |
Measurement 2 |
8.9108 |
28.86 |
1.1366 |
3.68 |
Measurement 3 |
8.7599 |
28.94 |
1.0944 |
3.62 |
Mean |
8.852 |
28.74 |
1.086 |
3.53 |
Relative Standard Deviation |
0.91 % |
0.99 % |
5.09 % |
6.04 % |
Measurement |
Area Peak 5 |
Relative Area |
Area Peak 6 |
Relative Area |
|
mAU*min |
% |
mAU*min |
% |
Measurement 1 |
2.7501 |
8.79 |
3.5030 |
11.20 |
Measurement 2 |
2.5449 |
8.24 |
2.7340 |
8.85 |
Measurement 3 |
2.4577 |
8.12 |
2.7852 |
9.20 |
Mean |
2.584 |
8.39 |
3.007 |
9.75 |
Relative Standard Deviation |
5.81 % |
4.29 % |
14.30 % |
12.99 % |
Measurement |
Area Peak 7 |
Relative Area |
|
|
|
mAU*min |
% |
|
|
Measurement 1 |
11.2064 |
35.83 |
|
|
Measurement 2 |
11.6877 |
37.85 |
|
|
Measurement 3 |
11.4296 |
37.75 |
|
|
Mean |
11.441 |
37.15 |
|
|
Relative Standard Deviation |
2.11 % |
3.06 % |
|
|
Calculated Values
The calculated values are presented in the following table:
Capacity Factor, log Capacity Factor, log POWTest Item Peaks 1 and 2
Peak |
Measurement No. |
k |
log k |
log POW |
1 |
1 |
5.7647 |
0.7608 |
4.762 |
2 |
5.7551 |
0.7601 |
4.760 |
|
3 |
5.7599 |
0.7604 |
4.761 |
|
Mean |
|
|
4.761 |
|
Standard Deviation |
|
|
0.001 |
|
2* |
1 |
21.8479 |
1.3394 |
6.552 |
2 |
21.7929 |
1.3383 |
6.548 |
|
3 |
21.8407 |
1.3393 |
6.551 |
|
Mean |
|
|
6.551 |
|
Standard Deviation |
|
|
0.002 |
*The result of test item peak 2 lay outside the calibrated range of the reference items (log POWof DDT as reference with the highest log POW is 6.5). The log POW, stated in this table, is obtained by extrapolation therefore.
The log POWwas calculated from the capacity factors as follows:
log POW= (log k + 0.7784) / 0.3232
Description of key information
The log POW of test item LUMULSE GMT-K is stated as range 4.761 to > 6.5.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.5
- at the temperature of:
- 25 °C
Additional information
The study was performed using an HPLC with a C18 column.
The test item solution, prepared in methanol, showed seven signals. Only test item peak 1 lay in the calibrated range. With the calibration function log k versus log POW, the corresponding log POW of peak 1 was determined with: 4.761 ± 0.001 (mean ± standard deviation).
Peak 2 eluted in the isocratic part of the program too but outside the calibrated range. The log POW of test item peak 2 was extrapolated with 6.551 ± 0.002.
Five peaks eluted in the not isocratic part of the HPLC program after the retention time of DDT and change of the mobile phase to 100 % methanol. The log POW of these test item peaks are stated as > 6.5 (log POW of DDT).
The log POW of test item LUMULSE GMT-K is stated as range 4.761 to > 6.5.
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