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EC number: 701-373-9 | 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:
- April 15, 2020 to April 16, 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- other: EU A.24- partition coefficient (n-octanol/water), high performance liquid chromatography (HPLC) method
- Version / remarks:
- 2015
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- GLP compliance:
- not specified
- Other quality assurance:
- other: SOP 118 009 30 “Bestimmung des log POW (Verteilungskoeffizient n-Octanol/Was- ser) mittels HPLC“, edition 7, adopted 18. Sep. 2017
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 2.516 - <= 3.513
- Temp.:
- 25 °C
- pH:
- >= 5 - < 6
- Conclusions:
- Under the study conditions the log Pow value of the test substance was found to be in a range of 2.516 ± 0.004 - 3.513 ± 0.002.
- Executive summary:
The study was performed with the test substance using HPLC with a C18 column in accordance with OECD TG 117 and EU A.24. The log POW of the major components of the test substance without diluting monomer was in the range of 2.516 ± 0.004 - 3.513 ± 0.002 (Feierabend, 2020).
Reference
Reference substances measurement data:
The retention times which were recorded for the reference substances are presented in the following table.
Retention times (RT) reference substances:
Compound | RT 1 | RT 2 | RT 3 | RT 4 | RT 5 | RT 6 |
| min. | min. | min. | min. | min. | min. |
Thiourea | 1.410 | 1.407 | 1.410 | 1.410 | 1.407 | 1.410 |
2-Butanone | 1.730 | 1.727 | 1.730 | 1.727 | 1.727 | 1.727 |
Acetophenone | 2.190 | 2.190 | 2.193 | 2.190 | 2.190 | 2.190 |
Naphthalene | 5.560 | 5.580 | 5.560 | 5.560 | 5.557 | 5.553 |
Diphenyl ether | 7.453 | 7.483 | 7.453 | 7.453 | 7.453 | 7.447 |
Phenanthrene | 10.703 | 10.737 | 10.703 | 10.707 | 10.700 | 10.697 |
Fluoranthene | 14.937 | 14.987 | 14.943 | 14.947 | 14.937 | 14.940 |
Triphenylamine | 26.303 | 26.373 | 26.317 | 26.310 | 26.307 | 26.307 |
4,4’-DDT | 37.890 | 37.953 | 37.923 | 37.887 | 37.880 | 37.877 |
Reference substance calculated value:
For each reference substance, the calculated capacity factors are presented in the following table.
Capacity factors reference subatance
Compound | Retention Time Mean | Retention Time Standard Deviation | Retention Time Relative Standard Deviation |
k |
| min. | min. | % |
|
Thiourea | 1.409 | 0.002 | 0.122 | 0.0000 |
2-Butanone | 1.728 | 0.002 | 0.100 | 0.2263 |
Acetophenone | 2.191 | 0.001 | 0.062 | 0.5548 |
Naphthalene | 5.562 | 0.009 | 0.168 | 2.9476 |
Diphenyl ether | 7.457 | 0.013 | 0.175 | 4.2930 |
Phenanthrene | 10.708 | 0.015 | 0.136 | 6.6002 |
Fluoranthene | 14.948 | 0.019 | 0.128 | 9.6100 |
Triphenylamine | 26.319 | 0.027 | 0.102 | 17.6810 |
4,4’-DDT | 37.902 | 0.030 | 0.080 | 25.9018 |
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 substance
Compound | log k | log POW |
2-Butanone | -0.6452 | 0.30 |
Acetophenone | -0.2559 | 1.70 |
Naphthalene | 0.4695 | 3.60 |
Diphenyl ether | 0.6328 | 4.20 |
Phenanthrene | 0.8196 | 4.50 |
Fluoranthene | 0.9827 | 5.10 |
Triphenylamine | 1.2475 | 5.70 |
4,4’-DDT | 1.4133 | 6.50 |
Correlation results:
Dead time is 1.409 ± 0.002 minutes, with RSD (relative standard deviation) 0.12%. The RSD of the retention times of the reference items lay all below 0.18 %. Equation of the regression:
log k = 0.3459 * log POW – 0.7831
with a coefficient of determination r2 = 0.9959
The chromatogram of the test substance gave three major and eight minor peaks. With the calibration function log k versus log POW, the corresponding log POW values of the major peaks were determined with:
Peak | Mean Area | Relative Area | Mean Retention Time | Log POW ± Standard Deviation |
| [mAU*min]1 | [%] | [min] |
|
1 | 21.002 | 7.819 | 3.131 | 2.516 ± 0.004 |
2 | 175.873 | 65.473 | 5.219 | 3.513 ± 0.002 |
9 | 40.380 | 15.032 | 49.438 | > 6.5 |
These values are the means ± standard deviations of three independent determinations.
The peaks 3-8, 10 and 11 showed a relative area <5 %, they were considered as minor peaks. Although area is not necessarily correlated to absolute concentration if a UV detector is used, it is assumed that the test substance consists mainly of the substances eluting as peaks 1, 2 and 9. Using the correlation log k / log POW, the log POW of the major components of test substance without diluting monomer was calculated as 2.516 ± 0.004 – 3.513 ± 0.002 (mean ± standard deviation) at the temperature of 25.0 ± 0.5°C for the substances eluting as peaks 1 and 2. The peak 9 lay with a retention time of 49.438 min over the retention time of DDT (37.902 min), because it could only be eluted from the column with a washing step with 100% pure methanol, added after the elution time of the last eluting reference substance. Peak 9 of the test substance without diluting monomer lay thus outside of the calibrated range, a precise log Pow could not be calculated. Therefore, the log POW of the substance eluting as Peak 9 is stated as > 6.5 (highest log POW of a reference substance (DDT)). To determine the components of the reference substance mix and the test substance solution, different wavelengths were used (254 nm and 228 nm). The wavelength influences the sensitivity of the system (height of the peaks and number of peaks) but does not change the retention time. Since the partition coefficient is determined on the basis of a comparison of the retention time, which is not affected by the use of a different wavelength, the evaluation is considered valid.
For measurement data and calculated values of test substance please refer to the attached background material.
Description of key information
The partition coefficient was determined according to OECD Guideline 117 and EU Method A.24 (Feierabend, 2020).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.513
- at the temperature of:
- 25 °C
Additional information
Peaks which showed relative area <5% was considered minor peaks and was not considered for the calculation of log Kow. The log kow of the major peaks of the test substance without diluting monomer was in the range of 2.516 - 3.513. One single peak of the test substance without diluting monomer laid outside of the
calibrated range, therefore no log kow could be calculated and hence the log kow of this peak was stated as >6.5 (highest log kow of a reference substance, DDT).
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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