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Diss Factsheets
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EC number: 610-641-3 | CAS number: 512802-65-2
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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, Biowin
2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: Smiles - Principles of method if other than guideline:
- QSAR prediction - EPISUITE, including KOCWIN
- Specific details on test material used for the study:
- SMILES : O=C(CCCCCCCC=CCCCCCCCC)OCC(C)O
Chemical name : Propoxylated Oleic Acid
Molecular formula: C21 H40 O3
MOL - Computational methods:
- QSAR method: EPISUITE, including KOCWIN.
Adsorption coefficient estimated using two different methods:
- Molecular Connectivity Index (MCI) method
- KOCWIN method, based on a Log Kow of 6.69
See attached documentation for further details - Type:
- Koc
- Value:
- 11 620 L/kg
- Remarks on result:
- other: estimated using the First Order Molecular Connectivity Index method
- Type:
- log Koc
- Value:
- 4.065 dimensionless
- Remarks on result:
- other: estimated using the First Order Molecular Connectivity Index method
- Type:
- Koc
- Value:
- 37 530 L/kg
- Remarks on result:
- other: Estimated using the Kowwin estimate method
- Type:
- log Koc
- Value:
- 4.574 dimensionless
- Remarks on result:
- other: Estimated using the Kowwin estimate method
- Validity criteria fulfilled:
- not applicable
- Executive summary:
The adsorption potential of propoxylated palm oil was estimated using the QSAR program, EPISUITE. Two approaches are modelled in the EPISUITE program, one based on the Molecular Connectivity Method and the other on the KOCWIN method.
The adsorption of propoxylated palm oil, assuming propoxylation of the oleic acid, is estimated with a Log Koc of between 4.07 and 4.57 and a Koc of between 11,620 and 37530 L/Kg.
- Endpoint:
- adsorption / desorption, other
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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, Biowin
2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: Smiles
- Principles of method if other than guideline:
- QSAR prediction - EPISUITE, including KOCWIN
- Specific details on test material used for the study:
- SMILES : O=C(CCCCCCCCCCCCCCC)OCC(C)O
Chemistry : Propoxylated Palmitic Acid
Molecular formula: C19 H38 O3
MOL WT : 314.51 - Computational methods:
- QSAR method: EPISUITE, including KOCWIN.
Adsorption coefficient estimated using two different methods:
- Molecular Connectivity Index (MCI) method
- KOCWIN method, based on a Log Kow of 6.69
See attached documentation for further details - Key result
- Type:
- Koc
- Value:
- 3 500 L/kg
- Remarks on result:
- other: Based on Molecular Connectivity Index
- Type:
- log Koc
- Value:
- 4.149 dimensionless
- Remarks on result:
- other: Based on the Kowwin estimate method
- Key result
- Type:
- Koc
- Value:
- 14 080 L/kg
- Remarks on result:
- other: Based on the Kowwin estimate method
- Type:
- log Koc
- Value:
- 3.54 dimensionless
- Remarks on result:
- other: based on Molecular Connectivity Index
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The adsorption of propoxylated palm oil, assuming propoxylation of the palmitic acid, is estimated with a Log Koc of between 3.54 and 4.1485 and a Koc of between 3500 and 14080 L/Kg.
- Executive summary:
The adsorption potential of propoxylated palm oil was estimated using the QSAR program, EPISUITE. Two approaches are modelled in the EPISUITE program, one based on the Molecular Connectivity Method and the other on the KOCWIN method.
The adsorption of propoxylated palm oil, assuming propoxylation of the palmitic acid, is estimated with a Log Koc of between 3.54 and 4.1485 and a Koc of between 3500 and 14080 L/Kg.
Referenceopen allclose all
Description of key information
The adsorption of propoxylated palm oil, is estimated with a Log Koc of between 3.54 and 4.57 and a Koc of between 3500 and 37530 L/Kg.
Key value for chemical safety assessment
Additional information
The adsorption potential of propoxylated palm oil was estimated using the QSAR program, EPISUITE. Because the palm oil is made up of muliple fatty acids, predominantly oleic acid and palmitic acid, and the level of propoxylation may vary between the acids, the number of propoxylation steps may vary. To account for this the QSAR model has been run twice, once for the single propoxylation of the oleic acid and the other for the single propoxylation of the palmitic acid. This enabled determination of the range of the potential adsorption coefficients.
For both the oleic and palmitic acid the adsorption coefficients were estimated using two approaches in EPISUITE, the Molecular Connectivity Method and the other on the KOCWIN method.
The adsorption of propoxylated palm oil, assuming propoxylation of the palmitic acid, is estimated with a Log Koc of between 3.54 and 4.1485 and a Koc of between 3500 and 14080 L/Kg.
The adsorption of propoxylated palm oil, assuming propoxylation of the oleic acid, is estimated with a Log Koc of between 4.07 and 4.57 and a Koc of between
11,620 and 37530 L/Kg.
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