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Diss Factsheets
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EC number: 484-040-8 | 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:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- January 24th, 2019 to July 31st, 2019
- 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
isomer 1: CC1=CCC(CC2CC(CCO2)=C)C(C)1C
isomer 2: CC1=CCC(CC2C=C(C)CCO2)C(C)1C
isomer 3: CC1=CCC(CC2CC(C)=CCO2)C(C)1C
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 holistic study was to determine the water solubility of test item in pure water at 25°C. The holistic approach consisted in using simultaneously the iSafeRat® QSAR models which are interconnected by the water solubility as the common descriptor. The objective is to predict a parameter, i.e. water solubility by using different QSAR models and then, to compare the output values to ensure the input values are consistent between each other. Provided the input values are considered to be reliable, the holistic approach can provide a set of values for the parameter to be predicted. Therefore, the determination of the water solubility was performed by combining the different QSAR models available with iSafeRat® for which the input values are already known and considered to be reliable.
- GLP compliance:
- no
- Type of method:
- other: QSAR models holistic approach
- Specific details on test material used for the study:
- not applicable
- Water solubility:
- 72 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: input log KOW (experimental)
- Water solubility:
- 44 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: input log KOW (calculated, isomer 1)
- Water solubility:
- 17.2 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: input log KOW (calculated, isomer 2 and 3)
- Key result
- Water solubility:
- 44.4 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: mean
- Executive summary:
A holistic approach has been performed in order to determine the water solubility of the test item in pure water at 25°C, by using several Quantitative Structure-Property Relationship (QSPR) or Quantitative Structure-Activity Relationship (QSAR) models, to independently calculate the water solubility. Experimental values considered as reliable are used as input to obtain a set of predictions of water solubility. The test item falls within the applicability domain of each model used. Therefore the predictions are considered to be reliable for water solubility.
The experimental study on log Kow, as well as the fragment approach used to calculate the log KOW from the structures, were both considered to be reliable and were therefore used as input. As a result, three values of water solubility were obtained, ranging between 17.2 and 72.0 mg/L (Table 1). The result of the holistic approach is given as the mean of the different values.
The water solubility at 25°C of the test item was determined as 44.4 mg/L.
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- disregarded due to major methodological deficiencies
- Study period:
- 23 January to 21 March 2007
- 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)
- Type of method:
- column elution method
- Water solubility:
- 4.2 mg/L
- Temp.:
- 20 °C
- pH:
- 6.55 - 6.69
- 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 6.6 at 4.2 mg/L.
Referenceopen allclose all
method |
water solubility (mg test item.L-1) at 25°C |
95% confidence limits (mg test item.L-1) |
from experimental log KOW(3.75) |
72.0 |
61.9 – 83.7 |
from calculated log KOW(3.9) for isomer 1 |
44.0 |
37.4 – 51.7 |
from calculated log KOW(4.3) for isomers 2 and 3 |
17.2 |
14.3 – 20.6 |
mean |
44.4 |
N/A |
No ionisation, therefore no pH-dependency, is expected from structure.
Description of key information
Calculated water solubility ca 44.4 mg/L at 25°C.
pH of a 4.2 mg/L solution ca 6.6.
Key value for chemical safety assessment
- Water solubility:
- 44.4 mg/L
- at the temperature of:
- 25 °C
Additional information
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.
Therefore, the water solubility was reliably estimated by QSAR, using a holistic approach with independant calculations. Three results were obtained, from experimental logKow, and structures of the isomers, ranging between 17.2 and 72.0 mg/L. The average value was retained as key.
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.