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EC number: 246-929-7 | CAS number: 25383-99-7
- 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:
- 08 - 15 Dec 2020
- 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 (Estimation method)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- test performed following OECD Guideline 105 (Water Solubility), adapted for determination of n-octanol solubility
- GLP compliance:
- no
- Type of method:
- estimation method (solubility ratio)
- Remarks:
- see “Overall remarks, attachments”
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- mass spectrometry
- Type:
- log Pow
- Partition coefficient:
- 4.13
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- The solubility in n-octanol was measured to be 72.0 g/L
The solubility in water was measured (study ID 190927KK / CMC18809N) to be 5.34 mg/L
The Pow and log Pow were estimated from the n-octanol / water solubility ratio to be 13483 and 4.13, respectively - Conclusions:
- The test item has a log Kow of 4.13
- Endpoint:
- partition coefficient
- Remarks:
- Octanol/Water partition coefficient as a function of pH (LogD)
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
LogD
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
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 information provided in "Any other information of materials and methods incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation based on SPARC version v4.6, "LogD" model
- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pKa calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 5.81
- Temp.:
- 20 °C
- pH:
- 5
- Remarks on result:
- other: LogD calculated at pH 5
- Type:
- log Pow
- Partition coefficient:
- 4.1
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: LogD calculated at pH 7
- Type:
- log Pow
- Partition coefficient:
- 3.78
- Temp.:
- 20 °C
- pH:
- 9
- Remarks on result:
- other: LogD calculated at pH 9
- Conclusions:
- The substance is UVCB and composed by constituents that dissociate in water. The LogD of the acid forms of three representative constituents were estimated using a (Q)SAR model:
- Palmitic acid: 6.74 (pH 5), 4.94 (pH 7), 3.22 (pH 9)
- Ester of fatty acid C16 and trimeric lactic acid: 5.81 (pH 5), 4.10 (pH 7), 3.78 (pH 9)
- Ester of fatty acid C18 and lactic acid: 7.05 (pH 5), 5.22 (pH 7), 4.71 (pH 9) - Endpoint:
- partition coefficient
- Remarks:
- Octanol/Water partition coefficient as a function of pH (LogD)
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
LogD
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
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 information provided in "Any other information of materials and methods incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation based on SPARC version v4.6, "LogD" model
- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pKa calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 7.05
- Temp.:
- 20 °C
- pH:
- 5
- Remarks on result:
- other: LogD calculated at pH 5
- Type:
- log Pow
- Partition coefficient:
- 5.22
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: LogD calculated at pH 7
- Type:
- log Pow
- Partition coefficient:
- 4.71
- Temp.:
- 20 °C
- pH:
- 9
- Remarks on result:
- other: LogD calculated at pH 9
- Conclusions:
- The substance is UVCB and composed by constituents that dissociate in water. The LogD of the acid forms of three representative constituents were estimated using a (Q)SAR model:
- Palmitic acid: 6.74 (pH 5), 4.94 (pH 7), 3.22 (pH 9)
- Ester of fatty acid C16 and trimeric lactic acid: 5.81 (pH 5), 4.10 (pH 7), 3.78 (pH 9)
- Ester of fatty acid C18 and lactic acid: 7.05 (pH 5), 5.22 (pH 7), 4.71 (pH 9) - Endpoint:
- partition coefficient
- Remarks:
- Octanol/Water partition coefficient as a function of pH (LogD)
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
LogD
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
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 information provided in "Any other information of materials and methods incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation based on SPARC version v4.6, "LogD" model
- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pKa calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.74
- Temp.:
- 20 °C
- pH:
- 5
- Remarks on result:
- other: LogD calculated at pH 5
- Type:
- log Pow
- Partition coefficient:
- 4.94
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: LogD calculated at pH 7
- Type:
- log Pow
- Partition coefficient:
- 3.22
- Temp.:
- 20 °C
- pH:
- 9
- Remarks on result:
- other: LogD calculated at pH 9
- Conclusions:
- The substance is UVCB and composed by constituents that dissociate in water. The LogD of the acid forms of three representative constituents were estimated using a (Q)SAR model:
- Palmitic acid: 6.74 (pH 5), 4.94 (pH 7), 3.22 (pH 9)
- Ester of fatty acid C16 and trimeric lactic acid: 5.81 (pH 5), 4.10 (pH 7), 3.78 (pH 9)
- Ester of fatty acid C18 and lactic acid: 7.05 (pH 5), 5.22 (pH 7), 4.71 (pH 9)
Referenceopen allclose all
For the determination of the solubility in n‑octanol, a total of six successive samples were taken with incubation time from 22.9 – 122 h. The equilibrium was verified over the last five sampling intervals and thus the solubility was determined based on the mean values of these five sampling intervals.
Check of the Temperature
Temperature measured hourly by a data logger, the summarized values given below were computer processed using MS Excel using data of 147 hours, respectively.
Measured temperature [°C] |
|
Min |
19.8 |
Max |
20.8 |
Mean |
20.1 |
SD ± |
0.2 |
Min = Minimum measured temperature
Max = Maximum measured temperature
SD = Standard deviation
Tyndall‑Effects
No Tyndall‑effect was observed for any of the centrifuged aliquots, confirming absence of colloidal dispersed matter.
Test Results
A total of six samplings were performed. The solubility of the test item in n‑octanol was determined using the last five samplings as suggested by the OECD 105 guideline, which was adapted for this study.
Results of the Solubility in n-Octanol:
(Exact weight of the standard as well as individual dilution factor taken into account)
Incubation time [h] |
22.9 |
26.0 |
94.7 |
98.2 |
119 |
122 |
Mean |
SD |
Control * |
3.97 |
0.957 |
5.41 |
5.16 |
7.28 |
7.90 |
|
|
1 |
71.5 |
79.3 |
66.2 |
61.2 |
68.1 |
74.3 |
69.8 |
7.1 |
2 |
81.0 |
77.8 |
65.1 |
61.4 |
72.1 |
70.8 |
69.4 |
6.4 |
3 |
78.4 |
84.9 |
68.8 |
69.9 |
78.1 |
82.7 |
76.9 |
7.3 |
Mean |
77.0 |
80.7 |
66.7 |
64.1 |
72.8 |
75.9 |
72.0 |
|
SD |
4.9 |
3.8 |
1.9 |
5.0 |
5.0 |
6.1 |
6.7 |
|
CV [%] |
6.4 |
4.7 |
2.9 |
7.8 |
6.9 |
8.0 |
9.3 |
|
Deviation [%] |
|
|
|
|
|
|
10.7 |
|
SD = Standard deviation
CV = Coefficient of variation
* deemed to be not relevant (value below the lowest calibration level)
Result of the Water Solubility
The water solubility, expressed as the critical micelle concentration, was determined during the course of the study ID 190927KK / CMC18809N to be 5.34 mg/L (20 °C).
Calculation of the Partition Coefficient
Individual solubility in n-Octanol: 72.0 g/L
Individual solubility in Water: 5.34 mg/L
Pow: 13483
log Pow: 4.13
Conclusions
The individual solubilities of the test item were determined for 20 °C to be 72.0 g/L in n‑octanol and 5.34 mg/L in water.
The partition coefficient (log Pow) of the test item was calculated to be 4.13 (20 ± 1 °C).
QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".
LogD results
pH |
LogD |
0 |
7.512 |
0.5 |
7.511 |
1 |
7.51 |
1.5 |
7.505 |
2 |
7.491 |
2.5 |
7.449 |
3 |
7.338 |
3.5 |
7.104 |
4 |
6.739 |
4.5 |
6.293 |
5 |
5.814 |
5.5 |
5.328 |
6 |
4.856 |
6.5 |
4.428 |
7 |
4.098 |
7.5 |
3.905 |
8 |
3.82 |
8.5 |
3.789 |
9 |
3.779 |
9.5 |
3.776 |
10 |
3.775 |
10.5 |
3.774 |
11 |
3.774 |
11.5 |
3.774 |
12 |
3.774 |
12.5 |
3.774 |
13 |
3.774 |
13.5 |
3.774 |
14 |
3.774 |
QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".
LogD results
pH |
LogD |
0 |
8.553 |
0.5 |
8.553 |
1 |
8.552 |
1.5 |
8.549 |
2 |
8.54 |
2.5 |
8.513 |
3 |
8.436 |
3.5 |
8.257 |
4 |
7.941 |
4.5 |
7.521 |
5 |
7.05 |
5.5 |
6.564 |
6 |
6.079 |
6.5 |
5.618 |
7 |
5.22 |
7.5 |
4.94 |
8 |
4.793 |
8.5 |
4.734 |
9 |
4.713 |
9.5 |
4.707 |
10 |
4.705 |
10.5 |
4.704 |
11 |
4.704 |
11.5 |
4.704 |
12 |
4.704 |
12.5 |
4.704 |
13 |
4.704 |
13.5 |
4.704 |
14 |
4.704 |
QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".
LogD results
pH |
LogD |
0 |
7.189 |
0.5 |
7.189 |
1 |
7.189 |
1.5 |
7.189 |
2 |
7.188 |
2.5 |
7.187 |
3 |
7.182 |
3.5 |
7.165 |
4 |
7.118 |
4.5 |
6.994 |
5 |
6.743 |
5.5 |
6.366 |
6 |
5.913 |
6.5 |
5.43 |
7 |
4.938 |
7.5 |
4.448 |
8 |
3.974 |
8.5 |
3.547 |
9 |
3.22 |
9.5 |
3.03 |
10 |
2.947 |
10.5 |
2.917 |
11 |
2.907 |
11.5 |
2.903 |
12 |
2.902 |
12.5 |
2.902 |
13 |
2.902 |
13.5 |
2.902 |
14 |
2.902 |
Description of key information
log Kow: 4.13 at 20 °C (EU Method A.8, Estimation method)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.13
- at the temperature of:
- 20 °C
Additional information
The solubility in n-octanol was measured to be 72.0 g/L (OECD 107 and following OECD 105).
The solubility in water was measured to be 5.34 mg/L (CMC method, study ID 190927KK / CMC18809N).
The Pow and log Pow were estimated from the n-octanol / water solubility ratio to be 13483 and 4.13, respectively.
The substance is UVCB and composed by constituents that dissociate in water. The LogD of the acid forms of three representative constituents were estimated using a (Q)SAR model:
- Palmitic acid: 6.74 (pH 5), 4.94 (pH 7), 3.22 (pH 9)
- Ester of fatty acid C16 and trimeric lactic acid: 5.81 (pH 5), 4.10 (pH 7), 3.78 (pH 9)
- Ester of fatty acid C18 and lactic acid: 7.05 (pH 5), 5.22 (pH 7), 4.71 (pH 9)
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.