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Diss Factsheets
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EC number: 614-598-1 | CAS number: 68553-12-8
- 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
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
3. 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(CCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(C)CO
Chemistry:
Molecular formula: C40 H78 O6
Molecular weight: 655.06 - 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 6.2
See attached documentation for further details - Key result
- Type:
- Koc
- Value:
- 36 310 000 L/kg
- Remarks on result:
- other: Based on Molecular Connectivity Index
- Type:
- log Koc
- Value:
- 7.56 dimensionless
- Remarks on result:
- other: Based on Molecular Connectivity Index
- Key result
- Type:
- Koc
- Value:
- 5 264 L/kg
- Remarks on result:
- other: Based on Kowwin estimate method
- Type:
- log Koc
- Value:
- 3.721 dimensionless
- Remarks on result:
- other: Based on Kowwin estimate method
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The adsorption of glycerine monostearate propoxylate structure 2 (high molecular weight) is estimated with a Log Koc of between 3.7213 and 7.5600 and a Koc of between 5264 and 3.631E07 L/kg
- Executive summary:
The adsorption potential of glycerine monostearate propoxylate structure 1 (low molecular weight) was estimated using the QSAR program, EPISUITE. Two approaches were modelled in the EPISUITE program, one based on the Molecular Connectivity Method and the other on the KOCWIN method.
The adsorption of glycerine monostearate propoxylate structure 2 (high molecular weight) is estimated with a Log Koc of between 3.7213 and 7.5600 and a Koc of between 5264 and 3.631E07 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
3. 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(CCCCCCCCCCCCCCCCC)OCC(O)COCC(C)O
Chemistry:
Molecular formula: C24 H48 O5
Mol wt: 416.65 - 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 6.2
See attached documentation for further details - Key result
- Type:
- Koc
- Value:
- 1 330 L/kg
- Remarks on result:
- other: Based on Molecular Connectivity Index
- Type:
- log Koc
- Value:
- 3.124 dimensionless
- Remarks on result:
- other: Based on Molecular Connectivity Index
- Key result
- Type:
- Koc
- Value:
- 2 374 L/kg
- Remarks on result:
- other: Based on KOCWIN estimate method
- Type:
- log Koc
- Value:
- 3.375 dimensionless
- Remarks on result:
- other: Based on KOCWIN estimate method
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The adsorption of glycerine monostearate propoxylate structure 1 (low molecular weight) is estimated with a Log Koc of between 3.1237 and 3.3754 and a Koc of between 1330 and 2374 L/kg
- Executive summary:
The adsorption potential of glycerine monostearate propoxylate structure 1 (low molecular weight) was estimated using the QSAR program, EPISUITE. Two approaches were modelled in the EPISUITE program, one based on the Molecular Connectivity Method and the other on the KOCWIN method.
The adsorption of glycerine monostearate propoxylate structure 1 (low molecular weight) is estimated with a Log Koc of between 3.1237 and 3.3754 and a Koc of between 1330 and 2374 L/kg
Referenceopen allclose all
Description of key information
The adsorption of glycerine monostearate propoxylate was estimated with a Log Koc of between 3.12 and 7.56 and a Koc of between 1330 and 3.631E07 L/kg.
The adsorption potential of glycerine monostearate propoxylate was estimated using the QSAR program, EPISUITE. The test substance glycerine monostearate propoxylate can be classed as a substance of unknown or variable composition. To account for this, the QSAR model was run twice, once using a low molecular weight structure and the other using a high molecular weight structure. This enabled determination of the range of potential adsorption coefficients.
Both the low and the high molecular weight estimations were conducted using two approaches in EPISUITE; the Molecular Connectivity Index (MCI) and the KOCWIN method.
The adsorption of low molecular weight glycerine monostearate propoxylate is estimated with a Log Kow of between 3.12 and 3.38 and a Koc of between 1330 and 2374 L/kg.
The adsorption of high molecular weight glycerine monostearate propoxylate is estimated with a Log Kow of between 3.72 and 7.56 and a Koc of between 5264 and 3.631E07 L/kg.
Key value for chemical safety assessment
Additional information
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.