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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
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EC number: - | 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- disregarded due to major methodological deficiencies
- Study period:
- Test dates: Apr.19 to Jul.5, 2013
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- significant methodological deficiencies
- Remarks:
- The determination was conducted with the column elution method, which is not suitable for a liquid test substance.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Deviations:
- yes
- Remarks:
- Coloum eluition method not suitable for liquids.
- Principles of method if other than guideline:
- Not applicable
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- GIPC; effective Jun.14, 2012, signed on Jan.10, 2013
- Type of method:
- column elution method
- Specific details on test material used for the study:
- Storage conditions of test material: At room temperature protected from direct sunlight.
- Water solubility:
- 3.3 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 20 °C
- pH:
- >= 6.8 - <= 7.5
- Executive summary:
The water solubility of the test substance was determined according to EU A.6 guideline, column elution
method.
As this method is considered not suitable for liquid test items, the solubility result was not retained.
But the information on the pH of the solution is considered of scientific interest: ca 6.8 - 7.5 at ca 3.3 mg/L.- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 08 November to 22 November 2021
- 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® – in Silico Algorithms For Environmental Risk And Toxicity
2. MODEL (incl. version number)
iSafeRat® WatSol v1.9
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC1CC(C)(C)C/C1=C\CCCCC=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached Study Report with QPRF in Annex
6. ADEQUACY OF THE RESULT
See attached Study Report with QPRF in Annex - Reason / purpose for cross-reference:
- reference to other study
- 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 is performed using a regression method in which log Kow values are plotted against the log of Subcooled Liquid Water Solubility (SLWS) following the methodology outlined in Ran et al. (2001) using a General Solubility Equation. However, the methodology has been improved by grouping substances into specific categories according to the capability of the substance to participate in hydrogen bonding with water and octanol (depending on their structure). Therefore, several local models with their respective algorithms have been developed and validated. - GLP compliance:
- no
- Type of method:
- other: QSAR model
- Remarks:
- The data used for water solubility values come from studies which have been carried out using the method recommended in the OECD guideline 105, i.e. shake-flask or an adaptation (slow-stir method) for liquids with an expected solubility below 10 mg/L.
- Key result
- Water solubility:
- 2.73 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant by QSAR calculation
- Details on results:
- 95% confidence interval (α = 0.05): 2.18 – 3.42 mg/L
- Executive summary:
A validated Quantitative Structure-Property Relationship (QSPR) model was used to calculate the water solubility of the test item.
The determination was performed using a regression method in which validated log Kow values are plotted against the log of subcooled liquid water solubility from studies of high quality.
The experimentally determined log Kow was used as input.
The test item falls within the applicability domain of the model and can was therefore reliably predicted for its WATER SOLUBILITY. Therefore, this endpoint value can be considered valid and fit for purpose.
The WATER SOLUBILITY of the test item was predicted as 2.73 mg/L at 25°C.
95% confidence interval (α = 0.05): 2.18 – 3.42 mg/L.
Referenceopen allclose all
Applicability Domain
Descriptor domain
The log Kow (4.98) given as the input to the iSafeRat® WatSol model falls within the descriptor domain of the model between a log Kow of 0.03 to 5.52.
Response domain
The predicted log SLWS (-4.883) falls within the response domain of the model between a log SLWS of -5.38 and 0.88.
Structural fragment domain
All chemical groups within the molecular structure are represented within the datasets used by the model.
Mechanistic 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. iSafeRat® Holistic HAQSAR includes the following submodels:
· Water Solubility submodel for NonPolar Organic compounds: for compounds which are neither donor, nor acceptor for hydrogen bonds (e.g. alkanes, halides, alkenes, thiols… etc.)
· Water Solubility submodel for Oxygenated, NonHydroxylated compounds (classical): for hydrogen bond acceptor compounds which are not donors (e.g. ethers, mono-esters, ketones, aldehydes, epoxides, lactones, carbonates, (meth)acrylates)
· Water Solubility submodel for Oxygenated, NonHydroxylated compounds (diesters): specific submodel for diester compounds.
· Water Solubility submodel for Oxygenated, Hydroxylated compounds: for hydrogen bond acceptor and donor compounds (i.e. alcohols, ethoxylated alcohols, lactates and carboxylic acids).
· Water Solubility model for Alkyl/Alkoxyphenols: for hydrogen bond acceptor and donor compounds which can participate to strong hydrogen bonds.
· Water Solubility model for Amino compounds: for hydrogen bond acceptor and donor compounds which can be ionised (i.e. primary, secondary and tertiary amines).
Given the molecular structure of the substance (ether), the submodel used to predict its water solubility is the one dedicated to Oxygenated, Non-Hydroxylated compounds (classical), which are hydrogen bond acceptors but not donors.
Description of key information
Calculated water solubility = 2.73 mg/L at 25°C (calculated).
pH: 6.8-7.5 for a 3.3 mg/L solution at 20°C (exp).
Key value for chemical safety assessment
- Water solubility:
- 2.73 mg/L
- at the temperature of:
- 25 °C
Additional information
The water solubility was reliably estimated by QSAR, using the experimental logKow as input.
An experimental study was available, but the result was disregarded, as the elution method, not suitable for liquids, was used. However the pH of the resulting solution was included as supporting scientific information of interest.
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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