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EC number: 285-203-4 | CAS number: 85049-34-9
- 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:
- supporting study
- Study period:
- June 2014
- 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:
- QSAR prediction
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 16.11
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 27 Feb - 21 Apr 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- Guideline study with acceptable restrictions (no temperature and pH given for log Pow measurements)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 8.474
- Temp.:
- 20 °C
- Remarks on result:
- other: no pH value was given.
- Details on results:
- The log Kow is determined to be 8.474 at 20 °C.
- Conclusions:
- The log Kow is determined to be 8.474 at 20 °C.
Referenceopen allclose all
QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
Calibration:
By analysis of six different reference items via HPLC the corresponding retention times can be determined. By relating the logarithm of the determined capacity factors (log k) to the corresponding log Pow values (known from literature), the calibration curve with the following parameters was set up:
y = 2.6966x + 5.4104 (with x 0 log k and y = log Pow)
R2 = 0.6651
Table of reference items and their retention times (as mean of a duplicate determination), the respective capacity factors are also given (k = (tr -t0)/t0):
Reference Item |
Log Pow |
Retention time tR[min] |
Capacity factor k |
Log k |
Urea |
-- |
2.338 (t0) |
-- |
-- |
4-Chlorophenol |
2.4 |
2.448 |
0.047 |
-1.327 |
Ethyl benzoate |
2.6 |
2.823 |
0.207 |
-0.683 |
Ethyl benzene |
3.2 |
3.082 |
0.319 |
-0.497 |
n-Butyl benzene |
4.6 |
3.486 |
0.491 |
-0.309 |
Dibenzyl |
4.8 |
3.407 |
0.458 |
-0.340 |
Triphenylamine |
5.7 |
3.675 |
0.572 |
-0.242 |
Partition Coefficient of the Test Item:
The table below summarises the measured and calculated values of the mean signals of the test item:
Area [%] |
Average Area [%] |
Retention time tR[min] |
Average tR[min] |
Capacity factor |
Log k |
Log Pow |
6.75 6.90 7.16 6.87 |
6.92 |
4.560 4.560 4.560 4.570 |
4.563 |
0.952 |
-0.021 |
5.353 |
8.60 8.74 8.85 8.93 |
8.78 |
24.777 24.731 24.737 24.774 |
24.755 |
9.590 |
0.982 |
8.058 |
17.50 18.26 18.50 17.69 |
17.99 |
26.324 26.252 26.276 26.313 |
26.291 |
10.248 |
1.011 |
8.136 |
48.84 49.97 51.45 49.73 |
50.00 |
34.334 34.253 34.272 34.377 |
34.309 |
13.678 |
1.136 |
8.474 |
The mean components of the test item elute in a range from 4.563 minutes to 34.309 minutes. By applying the calibration equation given above, the following partition coefficient can be reported for the mean component (amount of 50%):
log Pow = 8.474
The retention times of the reference items ranging from 2.4 to 3.7 minutes and the mean component of the test item elute at 34.3 minutes. The partition coefficient was calculated by extrapolation of the regression line.
Description of key information
log Pow = 8.474 (OECD 117)
log Pow > 10 (KOWWIN v1.68)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 8.474
- at the temperature of:
- 20 °C
Additional information
The log Pow of the test substance was determined according to OECD 117 by HPLC method.
Due to the use of reference substances with lower log Pow (max. log Pow = 5.7, triphenylamine) the final result had to be extrapolated from the calibration equation with R2 = 0.6651. This result is therefore supported by QSAR calculation with KOWWIN v1.68.
The log Pow =16.11 of the test substance was determined by QSAR calculation for the main component 2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate. Due to the fact that this substance is long chain fatty acid ester which exceeds the applicability domain of KOWWIN the value for log Pow is reported with restrictions.Therefore the partition coefficient of the substance is deduced to be > 10.
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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