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EC number: 946-968-6 | 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:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- August, 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- See attached QMRF and QPRF documents.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: Fragment constant calculation method
- Version / remarks:
- Use of QSAR model is consistent with ECHA "Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals".
- Deviations:
- not applicable
- Principles of method if other than guideline:
- See attached QMRF and QPRF documents.
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Partition coefficient was predicted based on the weighted average of eight individual constituents of the UVCB substance. These components, along with water, comprise ca. 98% of the quantified constituents and ca. 78% of the total composition.
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 5.6
- Remarks on result:
- other: Predicted using QSAR model
- Details on results:
- The range of predicted constituent partition coefficients is 4.92 – 7.94. However, the lowest and highest predicted values are associated with constituents that comprise <1.5% of the typical UVCB composition. Since the partition coefficient is a ratio of the concentrations of the UVCB mixture in octanol and water, the logKow of the mixture can be appropriately predicted by calculating the weighted average of the constituent partition coefficients. The average partition coefficient weighted by each constituent’s typical concentration in the mixture is logKow = 5.6.
The partition coefficient value can be considered to represent the value(s) at an unspecified, probably ambient temperature (ca. 20°C), since no mention is made in the guidelines of the temperature at which the reference substance’s log Pow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way. - Conclusions:
- The partition coefficient (logKow) of [ω-hydroxy-C16 (saturated and unsaturated) and C16 (unsaturated)] fatty acids is determined to be 5.6.
- Executive summary:
The n-octanol/water partition coefficient of [ω-hydroxy-C16 (saturated and unsaturated) and C16 (unsaturated)] fatty acids was predicted based on measured and estimated logKow values of eight (8) individual UVCB constituents obtained using the ECOSAR (Ecological Structure-Activity Relationship) Class Program version 2.0. These constituents, along with water, comprise more than ca. 98% of the quantified constituents and ca. 78% of the total UVCB composition.
Since the partition coefficient is a ratio of the concentrations of the UVCB mixture in octanol and water, the logKow of the mixture is appropriately predicted by calculating the weighted average of the constituent partition coefficients. The average partition coefficient weighted by each constituent’s typical concentration in the mixture is logKow = 5.6. This value is consistent with the measured partition coefficient of a similar read-across substance (EC/List number 943-164-7).
- Endpoint:
- partition coefficient
- Type of information:
- read-across based on grouping of substances (category approach)
- Adequacy of study:
- weight of evidence
- Study period:
- 19 December 2016 - 18 April 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- The partition coefficient of a read-across substance (EC/List number 943-164-7) was assessed according to OECD method 117. The read-across substance was produced by the same E. coli fermentation process as [ω-hydroxy-C16 (saturated and unsaturated) and C16 (unsaturated)] fatty acids, but was extracted using a different solvent.
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A.24 Partition Coefficient (n-octanol/water): High Performance Liquid Chromatography (HPLC) Method
- Version / remarks:
- 2016
- Deviations:
- no
- 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:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.1
- Temp.:
- 20 °C
- Remarks on result:
- other: Peak 1 (Peak area of 14%). Non-buffered mobile phase
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.2
- Temp.:
- 20 °C
- Remarks on result:
- other: Peak 2 (Peak area of 7.9%)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.5
- Temp.:
- 20 °C
- Remarks on result:
- other: Peak 3 (Peak area of 78%)
- Details on results:
- - Retention times of reference substances used for calibration: see table below
- Details of fitted regression line: log k' = 0.326 x log Pow – 0.830 (r = 0.996, n=14)
- Graph of regression line and chromatograms: see attachment
- Both chromatograms of the test item showed one major peak (78% area) and severall small peaks. The small peaks with peak areas of 14 and 7.9% were also used for logPow calculations.
- Average retention data for test item: see table below
- The value of log Pow obtained from duplicate measurements was within ± 0.1 log units. - Conclusions:
- The log Pow value was determined to be 5.5 based on the peak of the main test item.
- Executive summary:
The log Pow of the substance was determined using the HPLC method in a GLP study according to EC A.8, OECD 117 and OPPTS 830.7570. The mobile phase was a gradient with 75/25 (v/v) methanol/water and methanol and the wavelength of detection 210 nm.
Formamide was used as unretained substance. Duplicate injections of unretained substance, reference substances and test item. Both chromatograms of the test item showed one major peak and severall small peaks. The log Pow value for the peaks with areas of 14%, 7.9% and 78% was determined to be 3.1, 5.2 and 5.5, respectively. The log Pow of the UVCB substance is determined to be 5.5 based on the peak of the main test item.
Referenceopen allclose all
Table: Results Partition coefficient n-octanol-water (HPLC method)
Substance |
tr,1 |
tr,2 |
mean tr |
log Pow |
Pow |
Area |
Formamide (t0) |
0.602 |
0.603 |
0.603 |
|
|
|
Benzylalcohol |
0.771 |
0.773 |
|
1.1 |
|
|
Bromobenzene |
1.551 |
1.550 |
|
3.0 |
|
|
Biphenyl |
2.575 |
2.571 |
|
4.0 |
|
|
Dibenzyl |
4.278 |
4.263 |
|
4.8 |
|
|
Triphenylamine |
7.827 |
7.784 |
|
5.7 |
|
|
4,4’-DDT |
11.239 |
11.167 |
|
6.5 |
|
|
Benzo[ghi]perylene |
18.096 |
17.948 |
|
7.2 |
|
|
Test item – peak 1 |
1.496 |
1.491 |
1.494 |
3.1 |
1.2E03 |
14 |
Test item – peak 2 |
5.128 |
5.118 |
5.123 |
5.2 |
1.7E05 |
7.9 |
Test item – peak 3 |
6.069 |
6.060 |
6.065 |
5.5 |
3.0E05 |
78 |
Remark: the log Pow values of the reference substances are according to OECD TG 117.
Description of key information
The logKow of the UVCB substance is predicted by calculating the average of the constituent partition coefficients weighted by their typical concentration in the mixture. The weighted average partition coefficient is logKow = 5.6. This value is consistent with the measured partition coefficient of a similar read-across substance (EC/List number 943-164-7).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.6
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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