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EC number: 947-930-1 | CAS number: -
- 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
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 15 June 2017 to April 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Calculation of Partition Coefficientand Water Solubility
Due to the characteristics of the test substance, it was not possible to determine experimental values for the partition coefficient (log Pow); in addition the water solubility was below the limit of quantification of the analytical method. It was decided that estimated values would be calculated for the partition coefficient using appropriate software and as part of this procedure also produced estimated values for water solubility these have also been reported.
Summary
The octanol-water partition coefficient (as log Kow) and water solubility are predicted using the Estimation Program Interface (EPI ver. 4.1) developed by the United States Environmental Protection Agency (US EPA) (US EPA 2012). EPI Suite is used in the US EPA Pollution Prevention framework for the review of pre-manufacturing notice chemicals under the Toxic Substance Control Act (TSCA) and for the evaluation of the potential for chemicals to have persistent, bioaccumulative and toxic properties.
The programs within EPI Suite are able to predict physical chemical properties from chemical structure (in SMILES notation), chemical name or CAS number entries. The three models within the suite, used to estimate the required properties are:
· KOWWIN: Estimates the log octanol-water partition coefficient (log Kow) of chemicals.
· WSKOW and WATERNT: Estimate water solubility.
Partition Coefficient (log Kow)
The KOWWIN model uses a "fragment constant" method to predict the partition coefficient (Kowusually reported as the logarithm log Kow). In the "fragment constant" method, a molecule is divided into fragments (atoms or larger functional groups) and the assigned coefficient values for each fragment are added to give the Kowestimate, which is reported as log Kow.
Interpreting Results:
The predicted partition coefficients are interpreted as follows:
For log Kow< 1 – the substance is classified as highly soluble in water (hydrophilic)
For log Kow> 4 – the substance is classified as not very soluble in water (hydrophobic)
For log Kow> 8 – the substance is classified as not readily bioavailable
For log Kow> 10 – the substance is classified as not bioavailable – partitioning properties are difficult to measure experimentally
The EPI suite has no statistical test that can be used to judge the reliability of the predicted values. For KOWWIN that is a fragment approach, a surrogate method to judge the reliability of the predictions is to check that all the substructures in the compound of interest are represented in the calculations. If all the substructures are in the model domain and are accounted for, then this increases the confidence in the predictions and the model result may be assumed to provide relevant information. - GLP compliance:
- yes (incl. QA statement)
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Tris(2-ethylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate
- EC Number:
- 230-457-3
- EC Name:
- Tris(2-ethylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate
- Cas Number:
- 7147-34-4
- Molecular formula:
- C30H56O7
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- The test substance, was allocated the code ESTS 185/17 for reference throughout the study.
Physical state: Clear liquid
Arrival date: 12 June 2017
Re-test date: 23 January 2019
Storage conditions: Room temperature (15 to 30°C)
Study design
- Analytical method:
- other: Calculation
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 8.953
- Temp.:
- 20 °C
- Remarks on result:
- other: Calculated
- Details on results:
- Due to the low water solubility, which was below the limit of quantification of the analytical method, the partition coefficient could not be determined experimentally using the shake flask or slow stir methods.
The OECD 117 HPLC method was investigated but no quantifiable peaks were found in any of the test substance solutions. Example chromatograms are shown in Figure 37 to Figure 42 (attached).
Based on this it was decided that partition coefficient would be calculated using the Estimation Program Interface EPI ver. 4.1.
Calculated Values
The calculated value for log Pow was 8.9532. The full EPI Ver. 4.1 data are shown in Appendix 3 (attached).
Applicant's summary and conclusion
- Conclusions:
- Due to the low water solubility, which was below the limit of quantification of the analytical method, the partition coefficient could not be determined experimentally using the shake flask or slow stir methods.
The OECD 117 HPLC method was investigated but no quantifiable peaks were found in any of the test substance solutions.
Based on this it was decided that partition coefficient would be calculated using the Estimation Program Interface EPI ver. 4.1.
The calculated value for log Pow was 8.9532. - Executive summary:
Due to the low water solubility, which was below the limit of quantification of the analytical method, the partition coefficient could not be determined experimentally using the shake flask or slow stir methods.
The OECD 117 HPLC method was investigated but no quantifiable peaks were found in any of the test substance solutions. Example chromatograms are shown in Figure 37 to Figure 42 (attached).
Based on this it was decided that partition coefficient would be calculated using the Estimation Program Interface EPI ver. 4.1.
Calculated Values
The calculated value for log Pow was 8.9532.
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