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Diss Factsheets
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EC number: 208-874-7 | CAS number: 544-62-7
- 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
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- March 30th, 2018
- Reliability:
- 1 (reliable without restriction)
- 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
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6 (QSPR model adapted specifically from OECD test guideline 105)
- Principles of method if other than guideline:
- Principle:
This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following Guideline for Testing of Chemicals No. 105, "Water Solubility".
In the majority of cases data were obtained from shake flask experiments in which approximately 5 times the quantity of test substance expected to saturate the desired water volume is added to ultra-pure water solubility in three appropriate vessels, closed and agitated using fairly high energy (head-over-heels shaker, or other forms of vigorous mixing) at 30 °C for 24, 48 and 72 hours. Each flask is allowed 24 hours of further equilibration at 20 or 25°C and the contents generally centrifuged and the concentration of test substance measured.
An adaptation from the standard shake-flask method (slow-stir method) is recommended for liquids with an expected solubility <10 mg.L-1 (slow-stir method). Instead of high energy agitation, flasks containing a tap close to the bottom are nearly filled by ultra-pure water, covered by a thin layer of the test item and slow stirred (approximately 100 RPM or less). The aim of this method is to prevent the formation of emulsions that can occur with the shake flask method and lead to a solubility overestimation. The water solubility is given by the mass concentration in water when this has reached a plateau as a function of time.
In rare cases data has been taken from studies performed using a second method described in OECD guideline 105 (2), the column elution method (recommended for solids with water solubility below 10 mg.L-1) in which the substance is coated onto beads in a column generator and water circulated in an attempt to saturate the circulating water. The solution is passed through the column at different flow rates such that the degree of saturation can be ascertained. - GLP compliance:
- no
- Type of method:
- other: QSPR model adapted specifically from OECD test guideline 105
Test material
- Reference substance name:
- Batilol
- EC Number:
- 208-874-7
- EC Name:
- Batilol
- Cas Number:
- 544-62-7
- Molecular formula:
- C21H44O3
- IUPAC Name:
- 3-(octadecyloxy)propane-1,2-diol
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- Smiles: CCCCCCCCCCCCCCCCCCOCC(O)CO
data used as the input: log KOW = 7.8
Results and discussion
Water solubility
- Key result
- Water solubility:
- ca. 0.004 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 20 °C
- Remarks on result:
- other: No pH measured because result calculated by QSAR.
Applicant's summary and conclusion
- Executive summary:
The purpose of the in silico study was to determine the water solubility of test item in pure water at 25°C. The determination was performed using a regression method in which validated log KOW values are plotted against the log of sub-cooled liquid water solubility from studies of high quality. These have been carried out using one of the methods recommended in the OECD guideline 105 or an adaptation of these.
The result below is the anticipated water solubility value following a study conducted according to OECD guideline 105 or acceptable modifications thereof (e.g. using a slow-stir method instead of shake flask). The water solubility is calculated as follows:
-water solubility (mg test item.L-1) at 25°C: 4.26E-03
-95% confidence limits (mg test item.L-1): 3.49E-03 – 5.22E-03
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