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EC number: 208-686-5 | CAS number: 538-23-8
- 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:
- supporting study
- Study period:
- From 27 Oct 2017 to 30 Jan 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- Calculation method based on ratio of solubilities in water and n-octanol.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- yes
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- yes
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- yes
- Principles of method if other than guideline:
- Deviations:
1) Stability of the Analytical System and End Solutions: The analytical system and/or end solutions at the concentration level of 0.100 and 0.400 mg/L was found not to be stable since the coefficient of variation on the responses of the solutions was >20%.
Evaluation: All other parameters of the method were acceptable and no test item was detected in the water samples, therefore this deviation has no impact on the study.
2) n-Octanol solubility: Test item was performed at room temperature.
Evaluation: Test item dissolved immediately and therefor there was no time to mix the compound in the climate room at 20 °C, and therefore the deviation had no impact on the study. - GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.7
- Temp.:
- 20 °C
- Details on results:
- 9.5. Results
9.5.1. Calculation Method
Pow Calculation
The Pow of the test item was calculated to be 1.3E10 (log Pow 10) using the Rekker calculation method.
pKa Values
No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
9.5.2. n-Octanol solubility
After the stirring period, the test sample was clear and no undissolved test item was observed. It was concluded that the n-octanol solubility was > 1E3 g/kg.
9.5.3. Water solubility
The content of test item dissolved in the water sample was < 0.2 mg/L.
The pH of the aqueous samples was 7.0.
9.6. Conclusion
The estimation method was applied for the determination of the partition coefficient (Pow) of COCONAD RK.
The Pow value of the test item at 20°C was > 5.0E6.
It corresponds with a log Pow value of > 6.7. - Conclusions:
- The partition coefficient of the tested substances is estimated to be Log Kow > 6.7 at 20°C
- Executive summary:
The objective of this study was to determine physico-chemical properties for Glycerol trioctanoate
The summary of the results is listed below:
Information
Guideline(s)
Result
Comment
Method validation
SANCO 3029
validated
Partition coefficient
EC A.8
OECD 107
OPPTS 830.7550log Pow: >6.7
Estimation method
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 19th of February 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:
- 1. SOFTWARE
EPISUITE v4.11
2. MODEL (incl. version number)
(KOWWIN v1.68 estimate)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(CCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
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 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: 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.
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
MOLECULAR FORMULA: C27H50O6
MOLECULAR WEIGHT : 470.70 g/mol - Key result
- Type:
- log Pow
- Partition coefficient:
- 9.2
- Remarks on result:
- other: in this QSAR result pH and temperature are not reported.
- Details on results:
- -------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 20 | -CH2- [aliphatic carbon] | 0.4911 | 9.8220
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 9.2028 - Conclusions:
- The partition coefficient in octanol/water, has been calculated using KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
The substance has been assumed to be 100% the main constituent of this mono-constituent substance. The result is Log Kow = 9.2
Referenceopen allclose all
Results
1.1.1. Calculation Method
PowCalculation The Powof the test item was calculated to be 1.3E10 (log Pow10) using the Rekker calculation method.
pKaValues No pKavalues for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
1.1.2. n-Octanol solubility
After the stirring period, the test sample was clear and no undissolved test item was observed. It was concluded that the n-octanol solubility was > 1E3g/kg.
1.1.3. Water solubility
The content of test item dissolved in the water sample was < 0.2 mg/L.
The pH of the aqueous samples was 7.0.
1.2. Conclusion
The estimation method was applied for the determination of the partition coefficient (Pow)
The Pow value of the test item at 20°C was > 5.0 x 106.
It corresponds with a log Pow value of > 6.7.
Description of key information
9.2 at 20 °C (QSAR calculation with the model Kowwin v1.68)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 9.2
- at the temperature of:
- 20 °C
Additional information
Based on difficulties for evaluating the partition coefficient for this type of substances, it was decided to do an estimation of the partition coefficient of the solubility of the substance in octanol and in water. However, it was not possible to determine an exact value of the solubility of the substance in n-octanol because it was totally miscible. Furthermore, it was also not possible to determine an exact value for soubility in water, as it was below the analysis quantification limit.
Therefore, due to the experimental difficulties found, the partition coefficient has been calculated using a QSAR tool (KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.). This result is regarded as the key value.
A fully reliable experimental study, conducted according to OECD guideline, is available. However, as the result can not report an exact result, a QSAR estimation has been used instead.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.