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Diss Factsheets
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EC number: 258-814-9 | CAS number: 53824-77-4
- 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
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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 EpiSuite Version 4.1
2. MODEL (incl. version number) WSKOWWIN Version 1.42
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: CCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCC
Although the substance is a multiconstituent substance, the two enantiomers of the material are represented by the same SMILES notation. As the models are based on the fragments (organic functional groups) and the molecular weight, which is the same for both enantiomers.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
A dataset of 1450 compounds (941 solids, 509 liquids) having reliably measured water solubility, log Kow and melting point was used as the training set for developing the algorithms for estimating the water solubility. Standard linear regressions were used to fit water solubility (as log S) with log Kow, melting point and molecular weight.
Residual errors were examined fore compounds sharing common structural features with relatively consistent errors. On that basis, 12 compound classes were initially identified and added to the regression to comprise a multi-linear regression including log Kow, melting point and/or weight plus 12 correction factors. Each correction factor is counted a maximum of once per structure, no matter how many times the applicable fragment occurs. A compound either contains a correction factor it doesn’t, therefore, the matrix for the multi-linear regression contained either a 0 or 1 for each correction factor.
The water solubility is calculated using the following:
Log S (mol/L) = 0.796 – 0.854 log Kow – 0.00728 MW + ΣCorrections
Log S (mol/L) = 0.693 – 0.96 log Kow – 0.0092(Tm-25) – 0.00314 MW + ΣCorrections
Where MW = Molecular weight
Tm is melting point in °C (used only for solids)
Where a measured MP is available, that equation is used, otherwise the equation with just the MW is used.
5. APPLICABILITY DOMAIN
There is no domain, however the test material contained the fragments in the training set to determine the partition coefficient.
6. ADEQUACY OF THE RESULT
The substance is known to be poorly soluble in water and soluble in organic solvents. The prediction confirms that the water solubility of the test material is less that 1 mg/L. Further evaluation is not required for risk assessment purposes. The test material is non-hazardous.
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6 QSARs and grouping of chemicals (May 2008)
- Principles of method if other than guideline:
- The water solubility was determined using the predicted log octonal-water partition coefficient (kow) via the WSKOWWIN Version 1.42 model (EPIWEB Version 4.1) produced by the U.S. Environmental Protection Agency (EPA).
- GLP compliance:
- no
- Type of method:
- other: estimation (QSAR)
Test material
- Reference substance name:
- Propylene didecanoate
- EC Number:
- 258-814-9
- EC Name:
- Propylene didecanoate
- Cas Number:
- 53824-77-4
- Molecular formula:
- C23H44O4
- IUPAC Name:
- 1-(decanoyloxy)propan-2-yl decanoate
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- SMILES: CCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCC
Although the substance is a multiconstituent substance, the two enantiomers of the material are represented by the same SMILES notation. As the models are based on the fragments (organic functional groups) and the molecular weight, which is the same for both enantiomers.
Results and discussion
Water solubility
- Key result
- Water solubility:
- 0.001 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: insoluble in water
- Remarks:
- assumed to be performed at environmentally relevant pH
Any other information on results incl. tables
Log kow used by water solubility estimates: 8.68 (estimated by KOWWIN v1.68; U.S. EPA)
Molecular weight: 384.60
Melting point: -6 °C
Equation:
Log S (mol/L) = 0.693 – 0.96 log Kow – 0.0092 (Tm-25)-0.00314 MW + Correction
Corrections: No applicable correction factors
Log water solubility (moles/L): -8.847
Water solubility at 25 °C: 0.0005465 mg/L
Applicant's summary and conclusion
- Conclusions:
- The water solubility of the test material was predicted to be 5.465E-04 mg/L at 25 °C
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