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EC number: 812-241-6 | CAS number: -
- 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:
- June 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- The study was conducted according to an internationally recognised method, and under GLP. No deviation was reported. Test substance is adequately specified. Therefore full validation applies.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Guideline:
- other:
- Version / remarks:
- METHODCouncil Regulation (EC) No 2016/266 of 7. December 2015, Method A.24 “Partition Coefficient (N-OCTANOL/WATER), HIGH PERFORMANCELIQUID CHRO-MATOGRAPHY (HPLC) METHOD”
- Deviations:
- no
- Principles of method if other than guideline:
- Not applicable
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- < 0.3
- Temp.:
- 25 °C
- pH:
- ca. 6.42
- Remarks on result:
- other:
- Remarks:
- The correlation log K / log POW was used for calculation of the log POW of the test item OF14 AT. Due to the fact that the retention time of measurement 3 lay below the retention time of thiourea (log POW is not calculable), calculation of a mean and standard deviation for the test item was not possible. The other two measurements were calculated with log POWs which were very much lower than the lowest log POW of the reference items (2-Butanone with log POW 0.3). So the log POW of the test item OF14 AT is stated as < 0.3.
- Details on results:
- The partition coefficient (n-octanol/water) (log Pow) of test substance was determined at test temperature of 25 ± 0.5 °C and at a pH value of 6.42.
- Conclusions:
- The substance has NOT potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (major compounds with log Pow >4)
- Executive summary:
The partition coefficient of the test substance was measured according to the OECD 117/EU A24 guideline, HPLC method. The system was calibrated with seven different references substances.
Using the correlation log K / log POW, the log POW of the component of test item was not calculable, because during one of three measurements its retention time lay below the retention time of thiourea. Nevertheless the measurement of the test item solution was very reproducible (RSD of retention time 1.0%). As the calculated log POW of the two measurements of the test item peak lay below the lowest log POW of the reference items (2-Butanone with log POW 0.3) and because the test item peak lay during all three measurements in the dead time of the method, the log POW of the test item is stated as <0.3
Reference
Findings and Results
Reference Items
Measured values
The retention times which were recorded for the reference items are presented in the following table.
Table 4.7/1 Retention Times Reference Items
Compound |
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
RT 6 |
|
min. |
min. |
min. |
min. |
min. |
min. |
Thiourea |
1.367 |
1.367 |
1.367 |
1.367 |
1.367 |
1.367 |
2-Butanone |
1.817 |
1.817 |
1.817 |
1.825 |
1.825 |
1.817 |
Benzylalcohol |
2.184 |
2.184 |
2.183 |
2.183 |
2.184 |
2.184 |
Acetophenone |
2.709 |
2.709 |
2.708 |
2.708 |
2.709 |
2.709 |
Nitrobenzene |
3.234 |
3.234 |
3.233 |
3.242 |
3.242 |
3.242 |
Benzene |
4.634 |
4.634 |
4.633 |
4.633 |
4.634 |
4.634 |
Toluene |
7.309 |
7.309 |
7.317 |
7.317 |
7.317 |
7.317 |
For calculation more decimal places than visible above were taken into account.
Calculated Values
For each reference item, the calculated capacity factors are presented in the following table.
Table 4.7/2 Capacity factors Reference Items
Compound |
Retention Time |
Retention Time |
Retention Time |
K |
|
min. |
min. |
% |
|
Thiourea |
1.367 |
0.000 |
0.006 |
0.0000 |
2-Butanone |
1.820 |
0.004 |
0.235 |
0.3313 |
Benzylalcohol |
2.183 |
0.000 |
0.004 |
0.5975 |
Acetophenone |
2.708 |
0.000 |
0.003 |
0.9816 |
Nitrobenzene |
3.238 |
0.005 |
0.141 |
1.3688 |
Benzene |
4.633 |
0.000 |
0.002 |
2.3900 |
Toluene |
7.314 |
0.004 |
0.058 |
4.3513 |
log POW/ log K
The values for log K and log POWof the reference items are presented in the following table:
Table 4.7/3 log K and log POWof Reference Items
Compound |
log K |
log POW* |
2-Butanone |
-0.4798 |
0.30 |
Benzylalcohol |
-0.2237 |
1.10 |
Acetophenone |
-0.0081 |
1.70 |
Nitrobenzene |
0.1363 |
1.90 |
Benzene |
0.3784 |
2.10 |
Toluene |
0.6386 |
2.70 |
* log Kow as reported in the EU method A.24 and in OECD 117, 2004.
Correlation Results
Dead time is 1.367 ± 0.000 minutes, with RSD 0.006%.
The RSD of the retention times of the reference items lay all below 0.3 %.
Equation of the regression:
log K = 0.4731 * log POW– 0.6991
with a coefficient of determination r2= 0.9565
and a correlation coefficient r = 0.9780
The correlation coefficient of 0.9780 is > 0.9 (typically correlation coefficient according to the guideline) and is acceptable therefore.
Test Item
Measurement Data
The retention times of the test item are presented in the following table:
Table 4.7/4 Retention Times Test Item
Measurement |
RT |
|
min. |
Measurement 1 |
1.377 |
Measurement 2 |
1.367 |
Measurement 3 |
1.349 |
Mean |
1.364 |
Standard deviation |
0.014 |
Calculated Values
The calculated values are presented in the following table:
Table 4.7/5 Capacity Factor, log Capacity Factor, log POWTest Item
Measurement |
K |
log K |
log POW |
Measurement 1 |
0.00724 |
-2.1406 |
-3.047 |
Measurement 2 |
0.00004 |
-4.3910 |
-7.804 |
Measurement 3 |
-0.01337 |
n.c.* |
n.c.* |
Mean |
|
|
n.c.* |
Standard deviation |
|
|
n.c.* |
* Not calculable, because K is negative. The retention time of measurement 3 of the test item is lower than the retention time of thiourea which was used for determination of the dead time of the method. It was therefore not possible to calculate a mean and a standard deviation for the test item. Because the retention times of thiourea and the test item peak is nearly the same, small differences in reten-tion times of the test item peak result in higher differences in log POW results (measurements 1 and 2). The validity criterion range of ± 0.1 units is not fulfilled (for measurements 1 and 2), therefore. This is stated as uncritical, because the result is definite.
Result and Validity
Result
The correlation log K / log POW was used for calculation of the log POW of the test item. Due to the fact that the retention time of measurement 3 lay below the retention time of thiourea (log POW is not calculable), calculation of a mean and standard deviation for the test item was not possible. The other two measurements were calculated with log POWs which were very much lower than the lowest log POW of the reference items (2-Butanone with log POW 0.3). So the log POW of the test itemis stated as < 0.3.
No observations were made which might cause doubts concerning the validity of the study outcome.
Table 4.7/6. Validity Criteria and Results
Peak |
Parameter |
Criterion |
Found |
Assessment |
1 |
Range (Max – Min. log POW) |
< 0.1 |
n.c.* |
n.c.* |
Value withinofItems |
0.3 – 3.2 |
n.c.* |
n.c.* |
* Not calculable, because K is negative. The retention time of measurement 3 of the test item is lower than the retention time of thiourea which was used for determination of the dead time of the method. It was therefore not possible to calculate a mean and a standard deviation for the test item. As the retention time of the peaks lies below the lowest retention time of the reference items (2-Butanone with log POW 0.3), the log POW of this peak is stated as < 0.3.
DISCUSSION
Variations in 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 K/Log POW is good: the coefficient of determination r2 was calculated with 0.9565.
Description of key information
Using the correlation log K / log POW, the log POW of the component of test item was not calculable, because during one of three measurements its retention time lay below the retention time of thiourea. Nevertheless the measurement of the test item solution was very reproducible (RSD of retention time 1.0%).
As the calculated log POW of the two measurements of the test item peak lay below the lowest log POW of the reference items (2-Butanone with log POW 0.3) and because the test item peak lay during all three measurements in the dead time of the method, the log POW of the test item is stated as <0.3
Key value for chemical safety assessment
Additional information
A fully reliable experimental study, conducted according to a recognized OECD/EC method (HPLC) and under GLP, is available. It is considered as a key study.
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