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Diss Factsheets
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EC number: 685-617-9 | CAS number: 1099648-69-7
- 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
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017-12-15
- 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
- Justification for type of information:
- 1. SOFTWARE
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.4
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.8
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC1(O)CC(OCC1)C(CC)CC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
See attached QPRF. - Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- not applicable
- Remarks:
- QSAR model
- Principles of method if other than guideline:
- 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.
- GLP compliance:
- no
- Remarks:
- QSAR model
- Type of method:
- other: QSAR model
- Key result
- Water solubility:
- 6 886 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- pH:
- ca. 7
- Remarks on result:
- other: 95% confidence interval (α = 0.05): 5629 – 8424 mg/L
- Descriptor domain: The log Kow used as the descriptor for this prediction was reliably predicted using the iSafeRat® log Kow module and it falls within the descriptor domain of the model between a log Kow of 0.79 to 6.03. 2-(1-ethylpropyl)-4-methyl-tetrahydro-pyran-4-ol falls within the response domain of the training set between a log water solubility (in log (mol/L)) of -5.92 to 0.01.
- Structural fragment domain: All chemical groups within the molecular structure are represented within the datasets of the model.
- Mechanism domain: Water solubility of the substance is determined using log Kow as the descriptor. The submodel used is dependent on the capability of the substance to participate in hydrogen bonding with water and octanol. Given the molecular structure of the substance, the submodel used to predict its water solubility is the one dedicated to Oxygenated, Hydroxylated compounds (which are both bond acceptor and donor compounds).
- Conclusions:
- Soluble in water.
- Executive summary:
A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the water solubility of the test item. 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 the Guideline for Testing of Chemicals No. 105, "Water Solubility". The criterion predicted was the solubility in water in mol.L-1, converted to mg.L-1.
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.
The substance falls within the applicability domain of the model and was therefore reliably predicted for its water solubility.
Therefore, this endpoint value can be considered valid and fit for purpose.
Using the exerimental log Kow value of 2.20, the water solubility was predicted as 6886 mg/L at 25°C.
Reference
Applicability domains of the model have been verified.
Description of key information
Soluble in water (calculated value).
Key value for chemical safety assessment
- Water solubility:
- 6.89 g/L
- at the temperature of:
- 25 °C
Additional information
An experimental study, conducted according similarly to EC guideline and under GLP, is available, but the media used (buffers) was not suitable. Moreover, results show pH-dependency, with significantly lower (ca 3x less) solubility in basic medium, despite the structural formula shows no ionisable feature. The test fulfilled the validity criteria, but results are not suitable for purpose.
Therefore, a calculation from a fully valid QSAR was additionally performed.
It is interesting to notice that the prediction is consistent with experimental results at pH 5 and 7. However, due to experimental deviations, the calculated value was prefered, and retained as key data.
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.
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