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EC number: - | 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:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified: the prediction is evaluated on the basis of the model performance on similar substances. For more details see section `overall remarks, attachments´.
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOWWIN v1.68
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.4
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Remarks:
- Log Pow evaluated to the C16 Monoester constituents of the substance.
- Type:
- log Pow
- Partition coefficient:
- > 10
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Remarks:
- Log Pow estimated based on those calculated for the other constituents (always > 10).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A.8 - Appendix 1 (Partition Coefficient - Estimation method)
- Qualifier:
- according to guideline
- Guideline:
- other: OECD Test Guideline 105 Water Solubility
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.7a: Endpoint specific guidance
- Principles of method if other than guideline:
- The partition coefficient of the test item was estimated by using the octanol solubility and the water solubility, according to EU Method A.8 - Appendix 1 and ECHA Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.7a: Endpoint specific guidance (Version 6.0, 2017).
- GLP compliance:
- no
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- mass spectrometry
- Type:
- log Pow
- Partition coefficient:
- > 5.04
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not measured
- Details on results:
- The solubility of the test item in octanol was reported to be 55.6 g/L.
According to study report 85369 (section 4.8, Water solubility), the solubility in water is < 0.509 mg/L (below limit of quantification).
Based on these results, the log Pow can be estimated as follows (according to EU Method A.8, Appendix 1 – Estimation method):
Solubility in octanol (mg/L) = 55.6 * 1000 = 55600
Pow = 55600 / 0.509 = 109233.7917
log Pow = 5.04
As the water solubility is stated as < 0.509, the log Pow can be estimated as > 5.04.
Referenceopen allclose all
KOWWIN Results for C16 Monoester constituent of the UVCB substance
Molecular weight of the evaluated structure: 580.72 (within the range of the model training set; 18.02-719.92)
Log Kow(version 1.68 estimate): 3.40
TYPE |
MAX |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
13 |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
18 |
17 |
-CH2- [aliphatic carbon] |
0.4911 |
8.3487 |
Frag |
16 |
8 |
-CH [aliphatic carbon] |
0.3614 |
2.8912 |
Frag |
3 |
1 |
C [aliphatic carbon – No H, not tert] |
0.9723 |
0.9723 |
Frag |
6 |
7 * |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-9.8602 |
Frag |
5 |
3 |
-O- [oxygen, aliphatic attach] |
-1.2566 |
-3.7698 |
Frag |
3 |
1 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-0.9505 |
Factor |
3 |
2 |
C-O-C-O-C structure correction |
0.5036 |
1.0072 |
Factor |
1 |
1 |
Multi-alcohol correction |
0.4064 |
0.4064 |
Factor |
1 |
2 * |
HO-CH-C(-O-)-CH-OH structure correction |
1.0649 |
2.1298 |
Factor |
2 |
1 |
HO-CH-C(-OH)-CH-OH structure correction |
0.5944 |
0.5944 |
Factor |
2 |
1 |
-O-C(-C-HO)-C-O- structure correction |
0.85 |
0.85 |
Const |
|
|
Equation Constant |
|
0.229 |
* Fragments or factors exceeding the maximum number (MAX) present in the structures of the model’s training set.
KOWWIN Results for C18 Diester constituent of the UVCB substance
Molecular weight of the evaluated structure: 875.25 (outside the range of the model training set; 18.02-719.92)
Log Kow(version 1.68 estimate): 13.03
TYPE |
MAX |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
13 |
2 |
-CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
18 |
35 * |
-CH2- [aliphatic carbon] |
0.4911 |
17.1885 |
Frag |
16 |
8 |
-CH [aliphatic carbon] |
0.3614 |
2.8912 |
Frag |
3 |
1 |
C [aliphatic carbon – No H, not tert] |
0.9723 |
0.9723 |
Frag |
6 |
6 |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-8.4516 |
Frag |
5 |
3 |
-O- [oxygen, aliphatic attach] |
-1.2566 |
-3.7698 |
Frag |
3 |
2 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-1.901 |
Factor |
3 |
2 |
C-O-C-O-C structure correction |
0.5036 |
1.0072 |
Factor |
1 |
1 |
Multi-alcohol correction |
0.4064 |
0.4064 |
Factor |
1 |
1 |
HO-CH-C(-O-)-CH-OH structure correction |
1.0649 |
1.0649 |
Factor |
2 |
1 |
HO-CH-C(-OH)-CH-OH structure correction |
0.5944 |
0.5944 |
Factor |
2 |
2 |
-O-C(-C-HO)-C-O- structure correction |
0.85 |
1.7 |
Const |
|
|
Equation Constant |
|
0.229 |
* Fragments or factors exceeding the maximum number (MAX) present in the structures of the model’s training set.
KOWWIN Results for C18 Pentaester constituent of the UVCB substance
Molecular weight of the evaluated structure: 1674.66 (outside the range of the model training set; 18.02-719.92)
Log Kow(version 1.68 estimate): 38.91
TYPE |
MAX |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
13 |
5 |
-CH3 [aliphatic carbon] |
0.5473 |
2.7365 |
Frag |
18 |
83 * |
-CH2- [aliphatic carbon] |
0.4911 |
40.7613 |
Frag |
16 |
8 |
-CH [aliphatic carbon] |
0.3614 |
2.8912 |
Frag |
3 |
1 |
C [aliphatic carbon – No H, not tert] |
0.9723 |
0.9723 |
Frag |
6 |
3 |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-4.2258 |
Frag |
5 |
3 |
-O- [oxygen, aliphatic attach] |
-1.2566 |
-3.7698 |
Frag |
3 |
5 * |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-4.7525 |
Factor |
3 |
2 |
C-O-C-O-C structure correction |
0.5036 |
1.0072 |
Factor |
1 |
1 |
Multi-alcohol correction |
0.4064 |
0.4064 |
Factor |
2 |
2 |
-O-C(-C-HO)-C-O- structure correction |
0.85 |
1.7 |
Factor |
1 |
1 |
C-O-C(-C-OH)-O-C correction |
0.95 |
0.95 |
Const |
|
|
Equation Constant |
|
0.229 |
* Fragments or factors exceeding the maximum number (MAX) present in the structures of the model’s training set.
KOWWIN Results for C18 Octaester constituent of the UVCB substance
Based on the trend in the results obtained for the other constituents and the already high estimation obtained for C18 Pentaester, the evaluation of the Log Kow for this constituent was considered as not necessary.
Results
After the first incubation period at 30 °C overnight, particles of the test item remained. One bottle was transferred to the 20°C cabinet after 24 h incubation at 30 °C. The remaining two were transferred after at least 48 h and 72 h respectively. A mean solubility of 55.6 ± 5.93 g/L Octanol could be determined.
The following table summarizes the calculated results after LC measurements.
Measured Conc. (g/L Octanol) |
Dilution factor |
Calculated concentration (g/L Octanol) |
1.17 |
40 |
46.9 |
1.28 |
40 |
51.1 |
1.38 |
40 |
55.3 |
1.41 |
40 |
56.4 |
1.54 |
40 |
61.5 |
1.56 |
40 |
62.3 |
Mean concentration: 55.6 g/L
Standard deviation: 5.93
RSD [%]: 10.66%
Conclusion
The Octanol solubility of the test item in Octanol is 55.6 ± 5.93 g/L.
Description of key information
Log Pow > 5.04 at 20 °C (EU Method A.8, appendix 1 - estimation method)
Key value for chemical safety assessment
Additional information
The Log Pow was estimated using the octanol solubility (55.6 g/L, OECD Guideline 105, Flask Method) and the water solubility (< 0.509, OECD Guideline 105, Flask Method).
QSAR evaluation was performed to support the experimental results:
- A log Pow of 3.40 was obtained for the monoester constituent of the substance
- log Pow values always > 10 were obtained for all the other representative constituents (diester and pentaester)
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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