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EC number: 271-516-3 | CAS number: 68583-51-7
- 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:
- supporting study
- Study period:
- 09 Jun 2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with national standard methods with acceptable restrictions
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- > 8
- Temp.:
- 22 °C
- pH:
- 6
- Conclusions:
- The measured log Pow of Decanoic acid, mixed diesters with octanoic acid and propylene glycol was determined to be > 8 at 20 °C and a pH of 6.
- Executive summary:
The log Pow of the test substance Decanoic acid, mixed diesters with octanoic acid and propylene glycol was determined according to OECD Guideline for Testing of Chemicals No. 117 "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", adopted 13 April 2004.
The log Pow was determined to be > 8 at 22 °C and a pH of 6. As reference substances were used: acetophenone, phenyl benzoate, diphenyl ether, dibenzyl, fluoranthene and triphenylamine with the respective log Pow: 1.7, 3.6, 4.2, 4.8, 5.1 and 5.7. The calibration showed a correlation coefficient of 0.998.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Jul 2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Certificate of Analysis
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- GLP compliance:
- no
- Type of method:
- slow-stirring method
- Partition coefficient type:
- octanol-water
- Analytical method:
- not specified
- Type:
- log Pow
- Partition coefficient:
- 5.21
- Remarks on result:
- other: No information given on temperature and pH
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 (June 2017) Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11 (June 2017). US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOWWIN v1.69
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 and grouping of chemicals (R.6)
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11 (June 2017)
- Model(s) used: KOWWIN v1.69
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 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 8.68
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 (June 2017) Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11 (June 2017). US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOWWIN v1.69
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 and grouping of chemicals (R.6)
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11 (June 2017)
- Model(s) used: KOWWIN v1.69
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 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.72
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
Referenceopen allclose all
Calibration:
Substances | log Pow | retention time[min] | log k |
acetophenone | 1.7 | 0.938 | -0.481 |
phenyl benzoate | 3.6 | 1.281 | -0.088 |
diphenyl ether | 4.2 | 1.411 | 0.001 |
dibenzyl | 4.8 | 1.690 | 0.145 |
fluoranthene | 5.1 | 1.832 | 0.204 |
triphenylamine | 5.7 | 2.309 | 0.357 |
Correlation log k and Pow:
Slope: 4.85
Axis intercept: 4.07
Correlation coefficient: 0.998
Measurement:
Component 1 | Component 2 | Component 3 | |
Retention time [min] | 5.037 | 8.429 | 13.845 |
Peak areas [%] | 50 | 41 | 9 |
log k | 0.788 | 1.040 | 1.270 |
log Pow | 7.89 | 9.11 | 10.23 |
Component 1 = C8/8 diester
Component 2 = C8/10 diester
Component 3 = C10/10 diester
Calculation: The log Pow values of components 1 - 3 are determined by HPLC. The average log Pow value is calculated from the individual ones by weighting them by the percentage area distribution in the HPLC chromatogram.
log Pow (average): 8.60
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
-CH3 [aliphatic carbon] |
0.5473 |
1.6419 |
Frag |
17 |
-CH2- [aliphatic carbon] |
0.4911 |
8.3487 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
2 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-1.901 |
Const |
Equation Constant |
|
0.229 |
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
-CH3 [aliphatic carbon] |
0.5473 |
1.6419 |
Frag |
13 |
-CH2- [aliphatic carbon] |
0.4911 |
6.3843 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
2 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-1.901 |
Const |
Equation Constant |
|
0.229 |
Description of key information
log Pow = 5.21
Key value for chemical safety assessment
Additional information
The log Pow of the substance decanoic acid, mixed diesters with octanoic acid and propylene glycol (CAS 68583-51-7) was determined according to OECD Method 123 (slow-stirring method). The log Pow (6.72 -8.68) determined by QSAR (KOWWIN calculation for the single components is higher as well as another determination according to OECD Method 117 with HPLC (log Pow > 8).
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.