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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: 233-881-7 | CAS number: 10411-92-4
- 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
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- March 23rd, 2020
- 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 v1.9
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=O)O[C@@H]1CC[C@@H](CC1)C(C)(C)C
experimental log Kow (4.8) used as input value for the QSAR model
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 - 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.
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" (OECD, 1995). 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
- Type of method:
- other: QSAR model
- Specific details on test material used for the study:
- log Kow (experimental) = 4.8;; read-across from non-differentiated isomers
- Key result
- Water solubility:
- 4.16 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant by QSAR calculation
- Details on results:
- Applicability Domain
Descriptor domain
The log Kow (4.8) 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. The test item falls within the response domain of the training set between a SLWS (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. iSafeRat® Holistic HA-QSAR includes the following submodels:
· Water Solubility submodel for Non-Polar Organic compounds:
for compounds which are neither donors, nor acceptors for hydrogen bonds (e.g. alkanes, halides, alkenes, thiols… etc.)
· Water Solubility submodel for Oxygenated, Non-Hydroxylated 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, Non-Hydroxylated 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-/Alkoxy-phenols:
for hydrogen bond acceptor and donor compounds which can participate in 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 (ester), 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. - 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 sub-cooled 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 was therefore reliably predicted for its water solubility. Therefore, this endpoint value can be considered valid and fit for purpose.
The water solubility at 25°C of the test item was determined as 4.16 mg/L.
95% confidence interval (α = 0.05): 3.36 – 5.15 mg/L.
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- From 21/01/2013 to 04/02/2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- The study was conducted according to an internationally recognised method, and under GLP. Substance ID is adequately specified with purity. However, due to analytical limitation, the result was completed with a qsar estimation. Therefore validation applies, but with restrictions.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- yes
- Remarks:
- equilibration time and temperature
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- signed on 12 March 2012
- Type of method:
- flask method
- Specific details on test material used for the study:
- Storage condition of test material: Refrigerator (between 0 and 10°C under nitrogen).
- Water solubility:
- < 39.6 mg/L
- Temp.:
- 20 °C
- pH:
- 4.9
- Remarks on result:
- not determinable because of methodological limitations
- Remarks:
- < LOQ
- Water solubility:
- 3.55 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR estimated value
- Executive summary:
The water solubility of the test substance was determined according to the OECD 105/EU A6 guideline, flask method, with HPLC analysis.
Samples were found to be below the limit of detection, the result was therefore expressed as a limit value compared to the lowest quantifiable standard.
The estimated value calculated from WSKow model is retained as additional information.
Water solubility: < 39.6 mg/L (LOQ) (experimental); 3.55 mg/L (QSAR estimation)
Referenceopen allclose all
95% confidence interval (α = 0.05): 3.36 – 5.15 mg/L.
QSAR statistical parameters are given in the QMRF and the QPRF
Preliminary test
The preliminary test estimate of water solubility was <1 g/L.
QSAR estimated water solubility: 3.55 mg/L at 25°C.
Definitive test
No peak was detected for the test material in all samples (A, B, C).
The limit of quantification by this method is too high in this case to allow detection of the test material. In the calibration curve, the peak for standard 2 (39.6 mg/l) is near the detection limit; hence to ensure a reliable quantification, the concentration can’t be lowered.
Typical chromatograms for standards and sample are available in the study report.
Description of key information
Calculated water solubility = 4.16 mg/L at 25°C.
pH ca 4.9 at expected saturation (exp)
Key value for chemical safety assessment
- Water solubility:
- 4.16 mg/L
- at the temperature of:
- 25 °C
Additional information
A reliable experimental study, conducted according to a recognized OECD/EC method and under GLP, is available. However, due to analytical limitations (no substance detected at the LOQ), only a limit value could be obtained (< 39.6 mg/L). The report was completed with a QSAR estimation (3.55 mg/L), but no validation parameters were provided. The pH of the resulting solution was included as supporting scientific information of interest.
Thanks to the dossier update, a new, fully reliable prediction was released, using a validated QSAR and the experimental logKow as input, and is considered as the 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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.