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EC number: 947-519-7 | 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:
- 2017-03-28 - 2017-09-04
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- from 2004-04-13
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- from 2008-05-30
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- >= 5.38 - <= 7.44
- Temp.:
- 40 °C
- pH:
- 6.9
- Conclusions:
- The partition coefficient of the test item has been determined to be 2.42 x 10E5 to 2.75 x 10E7, log10 Pow of 5.38 to 7.44.
- Executive summary:
Partition Coefficient (n-octanol/water) 2.42 x 10E5 to 2.75 x 10E7, log10 Pow of 5.38 to 7.44, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Reference
Preliminary Estimate
The estimated log10 Pow was calculated for the representative structure to be: >10
Definitive Test
Calibration
The retention times of the dead time and the retention times, capacity factors (k') and lg Pow values fo rthe reference standards are shown in the following table:
Standard | Retention Time (min) | Capacity Factor (k') | lg k' | lg Pow | ||
Injection 1 | Injection 2 | Injection 3 | ||||
Thiourea (dead time) | 0,912 | 0,915 | 0,913 | - | - | - |
Benzyl alcohol | 1,075 | 1,075 | 1,075 | 0,177 | -0,753 | 1,1 |
Naphtalene | 1,730 | 1,732 | 1,731 | 0,895 | -4,81 x 10E-2 | 3,6 |
Triphenylamine | 3,867 | 3,872 | 3,869 | 3,24 | 0,510 | 5,7 |
1-Phenylnonane | 11,065 | 11,082 | 11,074 | 11,1 | 1,05 | 7,1 |
1-Phenylundecane | 20,582 | 20,616 | 20,599 | 21,6 | 1,33 | 8,1 |
1-Phenyldodecane | 28,394 | 28,440 | 28,417 | 30,1 | 1,48 | 8,7 |
1-Phenyltridecane | 39,394 | 39,452 | 39,423 | 42,2 | 1,62 | 9,4 |
1-Phenyltetradecane | 54,961 | 55,044 | 55,002 | 59,2 | 1,77 | 10,0 |
Partition coefficient of sample
The retention times, capacity factor and log10 Pow value determined for the sample are shown in the following table:
Peak | Injection | Retention time (min) | Capacity Factor (k') | lg k' | lg Pow | Mean lg Pow | Mean Area % |
1 | 1 | 0,973 | 6,56 x 10E-2 | -1,18 | <1,1 | <1,1 | 3,8 |
2 | 0,970 | 6,20 x 10E-2 | -1,21 | <1,1 | |||
2 | 1 | 3,700 | 3,05 | 0,484 | 5,38 | 5,38 | 3,2 |
2 | 3,700 | 3,05 | 0,485 | 5,39 | |||
3 | 1 | 6,617 | 6,24 | 0,795 | 6,45 | 6,45 | 28,6 |
2 | 6,597 | 6,22 | 0,794 | 6,45 | |||
4 | 1 | 9,303 | 9,19 | 0,963 | 7,03 | 7,03 | 14,4 |
2 | 9,253 | 9,13 | 0,961 | 7,02 | |||
5 | 1 | 11,910 | 12 | 1,08 | 7,44 | 7,44 | 0,5 |
2 | 11,973 | 12 | 1,08 | 7,44 | |||
6 and 7 | 1 | ≥75,977 | >59,2 | >1,77 | >10,0 | >10,0 | 5,4 |
2 | ≥75,997 | >59,2 | >1,77 | >10,0 | |||
8 | 1 | 77,947 | >59,2 | >1,77 | >10,0 | >10,0 | 44,1 |
2 | 77,970 | >59,2 | >1,77 | >10,0 |
Overall lg Pow: 5.38 to 7.44
Overal partition coefficient: 2.42 x 10E5 to 2.75 x 10E7
Discussion
The result from the preliminary test and with the test item being a complex mixture indicated that the HPLC method would be the most suitable for determination of partition coefficient.
The test was modified from that stated in the guidelines to allow assessment of the partition coefficient up to a value of log10 Pow 10.0 by the use of additional reference standards. Additionally, the mobile phase contained only 20% water, instead of the guideline recommended minimum of 25%, to reduce the retention time of the highly retained additional reference standards.
Peak number 8 that eluted on the solvent gradient was shown to be an oil used by the Sponsor in its products. A sample of this oil was available to make a direct chromatographic comparison with the test item. It was unknown what components peaks 1, 6 and 7 were.
The partition coefficient preliminary estimate was based on the representative structure supplied by the Sponsor, but was significantly greater than the test result. This was because it was observed that the representative structure was not definitively detected, but rather the dissociated organic parts of the molecule were. These were also detected as the four ion masses in the analysis of the water solubility test.
The test result was based on peaks 2 to 5 which represented the main components of the test item.
Description of key information
Partition Coefficient (n-octanol/water) 2.42 x 10E5 to 2.75 x 10E7, log10 Pow of 5.38 to 7.44, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Furthermore, a supporting value is reported for the calcium sulfonate read-across substance CAS 70024 -69 -0, which was determined in an estimation which is comparable to OECD 107 (Fox & White, 2011a). Neither the shake-flask nor the HPLC method are applicable for the test substance, based on its chemical structure. Therefore, an estimation of the partition coefficient was performed using the solubilities in octanol and water using a procedure designed to be compatible with OECD Guideline 117. The solubility in n-octanol is done by visual assessment. The approximate solubility in n-octanol was >500 g/L; the solubility in water ≤was 1.69E-3 g/L, the approximate Pow >2.95E5 and the Log Pow was therefore, > 5.47.
Finally, another supporting value is reported for the calcium sulfonate read-across substance CAS 61789 -86 -4, which was also determined in an estimation which is comparable to OECD 107 (Fox&White, 2011b). As specified above, neither the shake-flask nor the HPLC method are applicable for the test substance. Therefore, an estimation was performed. A definitive value for solubility of this test item in octanol could not be determined visually above 500 g/L where it was clearly highly soluble. However, the water solubility test showed that the test item was essentially insoluble. The partition coefficient of the test item has been estimated to be > 4.43E6 , logPow > 6.65.
The partition coefficient of the undissociated test substance would be expected to be significantly higher than the estimated results of > 6.65. Based on a prediction with KOWWINv1.68 (Sept 2010), the logPow is 26.14 and 27.90 taking into account the different alkylated chain lengths.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.38
- at the temperature of:
- 40 °C
Additional information
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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