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EC number: 200-312-9 | CAS number: 57-10-3
- 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
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Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
Partition coefficient: log Kow = 7.17 (QSAR)
Key value for chemical safety assessment
Additional information
Reasons to use EPISUITE (EPA) to calculate log Kow instead of measurements
Experimental determination of log Kow is very difficult for “pure cut” fatty acids or “broad cut” fatty acids which are represented by C-chain distribution between C8 and C24. Only very few experimental data has been found, see table below. In addition percentages of C-chains may vary to a certain degree.
Following “ECHA guidance information requirements and chemical safety assessment, Chapter R.7(a), section R.7.1.8.4. (page 57)” log Kow may be calculated “when no experimental data of high quality are available, or if experimental methods are known to be unreliable”. In the case of C-chain distributions, the valid (Q)SARs for log Kowis used to find a range of log Kow, e.g. the software EPIWIN (EPA)).
“Log Kow is a commonly documented property in substance databases, such as IUCLID (http://ecb.jrc.it). Additional sources are the Canadian National Committee for CODATA (CNC/CODATA) database with evaluated log Kow values for over 20000 substances (http://logkow.cisti.nrc.ca/logkow/) and the QSAR Toolbox (http://www.qsartoolbox.org).”
Log Kow calculation with EPIWIN (EPA) has been validated using -amongst others- the mentioned data bases and related publications.
For that reason EPIWIN (EPA) and database sources are seen as an appropriate method to determine the log Kow ranges for fatty acid C-chain distributions.
Discussion of log Kow values for fatty acids:
Substance |
log Kow |
Log Kow (calculated Rekker (D’Amboise, 1982)) |
log Kow measured |
references |
FA, C8 |
3.05 |
2.93 |
|
|
FA, C10 |
4.02 |
3.99 |
3.91 |
Tehrany, 2005 |
FA, C8-10 |
|
|
3.14 |
Frischmann, 2010 |
FA, C12 |
5.00 |
5.05 |
|
|
FA, C14 |
5.98 |
6.11 |
|
|
FA, C16 |
6.96 |
7.17 |
|
|
FA, C18 |
7.94 |
8.23 |
|
|
FA, C8-18 |
|
|
3.3 |
Frischmann, 2010 |
FA, C18:1 |
7.73 |
7.64 |
|
|
FA, C18:2 |
7.51 |
7.05 |
|
|
FA, tall oil (16-18, 18:1) |
|
|
4.9 - 7.6 |
Lightbody S.M et al., 2002 |
FA, C20 |
8.93 |
9.29 |
|
|
FA, C22 |
9.90 |
|
|
|
FA, C24 |
10.89 |
|
|
|
FA, C8-24 |
3.05 - 7.73 |
|
|
|
FA, C14-18 and C16-18 unsatd. |
5.98 - 7.94 |
|
|
|
FA, C18 unsatd. |
7.51 - 7.73 |
|
|
|
FA, hydrogenated tallow, distn. residues |
6.96 - 7.94 |
|
test ordered, result not yet available |
|
Justification of “read across” and “WoE”
The log Kow values for pure cuts are used as substances to read across to C-chain ranges. The very few experimental data confirm that the Kow values calculated with EPIWIN are always slightly higher proving a “conservative” approach. This is taken as basis to determine a log Kow range for broad cuts like C8-24 fatty acids e.g. for CAS 71076-48-7 Fatty acids, C8-24 the log Kow is in range of 3.05-10.89. Due to low percentages of C8, C10 and >C20 only contributions to log Kow of C-chain between C12 and C18 are considered. In case of CAS 71076-48-7 Fatty acids, C8-24 the log Kow range is 5.00 - 8.23.
This result supports both the read across from pure cuts to broad cuts and the WoE approach.
Conclusion
The log Kow 7.17 value was estimated by a validated calculation method according Rekker (D'Amboise, 1982). The value of this study was found in a peer-reviewed database (Sangster). Additionally, a very similar partition coefficient value of log Kow 6.96 was calculated using an alternative, validated calculation method (EPIWIN).
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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