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EC number: 223-786-9 | CAS number: 4073-98-7
- 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:
- 19 February 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- The study was conducted according to an internationally recognised method, and under GLP. No deviation was reported. The test substance is adequately characterised. Therefore full validation applies.
- 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:
- other: Commission Regulation (EU) 2016/266 of adopted 7 December 2015 amending Regu-lation EC No. 440/2008, Method A.24 “Partition Coefficient (N-OCTANOL/WATER), HIGH PERFORMANCELIQUID CHROMATOGRAPHY (HPLC) METHOD
- Version / remarks:
- 2015/2016
- Deviations:
- no
- Principles of method if other than guideline:
- not applicable
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- GLP compliance programme (inspected on 13 and 14 October 2014 / signed on 08 April 2015)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.6
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- The log POW of the test item was calculated as 2.608.
- Executive summary:
The partition coeffitient of the test item was measured under GLP according to the OECD 117/EUA24 guideline, HPLC method. Seven 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 POWare correlated. The reference items were chosen based on the results of the pre-test.
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/phosphate buffer pH 7 75/25 (v/v) was made. Then three injections were measured from the reference item mix, three injections from the test item and again three 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 POWof the reference items and the retention times in the six determinations.
The chromatogram of the test item gave one peak. With the calibration function log k versus log POW, the corresponding log POWof the peak was calculated with:
2.608 ± 0.000 (mean ± standard deviation).Therefore, the log POWof the test itemis stated as2.6 (mean) at a temperature of 25 ± 0.5 °C and a pH value of 7.
Reference
Findings and Results
Details on the determination of dead time and calibration data of the reference items is included in the experimental report.
Correlation Results
Dead time is 1.394 ± 0.001 minutes, with RSD (relative standard deviation) 0.037%.
The RSD of the retention times of the reference items lay all below 0.04 %.
Equation of the regression:
log k = 0.3538 * log POW– 0.7867
with a coefficient of determination r2= 0.9424
The retention times of the test item are presented in the folowing table:
Table 4.7/1.- Retention Times (RT) Test Item
Measurement |
RT |
|
min. |
Measurement 1 |
3.302 |
Measurement 2 |
3.302 |
Measurement 3 |
3.300 |
Mean |
3.301 |
Standard deviation |
0.001 |
Calculated Values
The calculated values are presented in the following table:
Table 4.7/2.-Capacity Factor, log Capacity Factor, log POWTest Item
Measurement |
k |
log k |
log POW |
Measurement 1 |
1.3678 |
0.1360 |
2.608 |
Measurement 2 |
1.3678 |
0.1360 |
2.608 |
Measurement 3 |
1.3668 |
0.1357 |
2.607 |
Mean |
|
|
2.608 |
Relative Standard deviation |
|
|
0.000 |
log POWwas calculated from the capacity factor as follows:
log POW= (log k + 0.7867) / 0.3538
Result
Using the correlation log k / log POW, the log POWof the test item was calculated as 2.608 ± 0.000 (mean ± standard deviation).
Validity
The validity criteria and results are presented in the following table:
Table 4.7/3.- Validity Criteria and Results
Peak |
Parameter |
Criterion |
Found |
Assessment |
1 |
Range (Max – Min. log POW) |
< 0.1 |
0.001 |
valid |
Value within Range of Reference Items |
0.30 - 3.60 |
2.608 |
valid |
Discussion
During calibration a good correlation log k/log POWwas found. The coefficient of determination r2was calculated to be 0.9424. This value was considered as sufficiently high to use the calibration function for the determination of the log POWof the test item.
Using the correlation log k / log POW, the log POWof test item was calculated as 2.608 ± 0.000 (mean ± standard deviation)
Therefore, the log POWof the test item is stated as 2.6 (mean) at a temperature of 25 ± 0.5 °C and a pH value of 7.
No observations were made which might cause doubts concerning the validity of the study outcome.
Description of key information
The log POWof the test item is stated as 2.6 (mean) at a temperature of 25 ± 0.5 °C and a pH value of 7.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.6
- at the temperature of:
- 25 °C
Additional information
A fully reliable experimental study, conducted according to a recognized OECD/EC method and under GLP, is available. Therefore, it is considered as a key study, and the result is retained as key data.
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