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EC number: 241-253-9 | CAS number: 17211-15-3
- 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:
- 04.04.2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- Guideline study is required by REACH regulation 1907/2006
- 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 Chromatog-raphy (HPLC) Method“
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: Method A.24 “Partition Coefficient (N-OCTANOL/WATER), HIGH PERFORMANCE-LIQUID CHROMATOGRAPHY (HPLC) METHOD
- Version / remarks:
- Commission Regulation (EU) 2016/266 of adopted 7 December 2015 amending Regu-lation EC No. 440/2008,
- Deviations:
- no
- Principles of method if other than guideline:
- This study was performed in order to estimate the partition coefficient log POW of the test item using HPLC. The partition coefficient (POW) is defined as the ratio of the equilibrium concentrations of a
dissolved substance in a two-phase system consisting of two largely immiscible solvents (n-octanol and water). The log POW is a key parameter in studies of the environmental fate of chemical substances. A highly significant relationship between the POW of non-ionised form of substances and their bioaccumulation in fish has been shown. It has also been shown that POW is a useful parameter in the prediction of adsorption on soil and sediments and for
establishing quantitative structure-activity relationships for a wide range of biological effects. The HPLC method covers log POW in the range of 0 to 6. Reverse phase HPLC is performed
on analytical columns packed with a commercially available solid phase containing long hydrocarbon chains (e.g. C8, C18) chemically bound onto silica.
A test item injected on such a column partitions between the mobile solvent phase and the hydrocarbon stationary phase as it is transported along the column by the mobile phase.
The test items are retained in proportion to their hydrocarbon-water partition coefficient, with hydrophilic chemicals eluted first and lipophilic chemicals last. The retention times of the peaks of the test item are compared with retention times of reference substances with known hydrocarbon-water partition coefficients.
Because the test item is ionisable, this study was conducted at pH 5 by usage of mobile phase, adjusted to pH 5. The test item is a salt and will show different ionisation states dependent of the pH value. The ionisation state of the test item was estimated using non-GLP software ACD/I-Lab 2.0: At pH range 3.7 – 5.5 the test item is estimated to be charged 6fold mainly (≥ 90%). Therefore, the determination was performed using a mobile phase, adjusted to pH 5 to ensure a defined pH value.
Experimental data (retention times of peaks of the test item and of the reference items) are used together with literature values for the log POW of the reference items to calculate the log POW for the test item. - 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:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: 585542
- Expiration date of the lot/batch: May 2019
- Purity test date: May 2016 - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- < 0.3
- Temp.:
- 25 °C
- pH:
- 5
- Remarks on result:
- other: based on conclusion
- Details on results:
- The test item consists of the peaks 1 and 2. The two peaks lie within the dead time of the method and not within the range of log POWs of the reference items. Therefore, the corre-sponding log POW should be stated as < 0.3 for peaks 1 and 2. It is thus concluded that the test item has a log POW of < 0.3.
- Conclusions:
- The test item has a log POW of < 0.3 (OECD 117 resp. EU A. 24)
- Executive summary:
The aim of the study performed according to OECD 117 resp. EU A. 24 was to determine the log POW for the test substance. The study was performed using a HPLC with a C18 column. Six 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. For the evaluation of the chromatograms of the reference mix the UV-signals were used. For the evaluation of the chromatograms of the test item the RI-signals were used. The values observed for the test substance are the means ± standard deviations of three independent determinations
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 r2was calculated with 0.959. This value was considered as sufficiently high to use the calibration function for the determination of the log POW of the test item.
The test item consists of two peaks, which lie within the dead time of the method and not within the range of log POWs of the reference items. Therefore, the corresponding log POWs should be stated as < 0.3 for peaks 1 and 2. It is thus concluded that the test item has a log POWof < 0.3.
No observations were made which might cause doubts concerning the validity of the study outcome.
The two peaks lie within the dead time of the method and not within the range of log POWs of the reference items. Therefore, the corresponding log POWs are stated as < 0.3 (the log POW of the reference with the lowest log POW2-Butanone) for peaks 1 and 2. It is thus concluded that the test item has a log POW of < 0.3.
Reference
Calculated Values
The calculated values are presented in the following table:
Table Capacity Factor, log Capacity Factor, log POW Test Item Peaks
Peak |
Measurement No. |
k |
log k |
log POW |
1 |
1 |
-0.1580 |
n.c.* |
n.c.* |
2 |
-0.1580 |
n.c.* |
n.c.* |
|
3 |
-0.1602 |
n.c.* |
n.c.* |
|
Mean |
|
|
n.c.* |
|
Standard Deviation |
|
|
n.c.* |
|
2 |
1 |
-0.0427 |
n.c.* |
n.c.* |
2 |
-0.0450 |
n.c.* |
n.c.* |
|
3 |
-0.0450 |
n.c.* |
n.c.* |
|
Mean |
|
|
n.c.* |
|
Standard Deviation |
|
|
n.c.* |
* Not calculable, because k is negative. The retention time of the peak is lower than the retention time of thiourea, which was used for the determination of the dead time of the method.
The log POW of the test item peaks could not be calculated, because the retention times of the peaks are lower than the retention time of thiourea, which was used for the determination of the dead time of the method.
Therefore, the corresponding log POWs are stated as < 0.3 (the log POW of the reference with the lowest log POW 2-Butanone) for peaks 1 and 2 (the log POW of the reference with the lowest log POW 2-Butanone). It is thus concluded that the test item has a log POWof < 0.3.
Description of key information
The test substance has a log POW of < 0.3 (OECD 117 resp. EU A. 24)
Key value for chemical safety assessment
Additional information
The test substance has a log POW of < 0.3 at 25 ± 0.5 °C (OECD 117 resp. EU A. 24)
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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