Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 208-645-1 | CAS number: 536-74-3
- 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:
- supporting study
- Study period:
- 1981
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data on water solubility of test item comes from an experimental study and is used in the experimental database of EPISuite. Even if the details on method are missing, this data is used as supporting data considering the EPISuite source as a model recommended by ECHA.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: Data on Water Solubility comes from a secondary source (EPISuite). No information on TEST GUIDELINE available.
- Type of method:
- other: Data on Water Solubility comes from a secondary source. No information on TYPE OF METHOD available.
- Key result
- Water solubility:
- ca. 456 mg/L
- Remarks on result:
- other: temperature not reported
- Conclusions:
- The water solubility of test item was determined to be 456 mg/L.
- Executive summary:
Data on logKow of test item comes from literature (Valvani,SC, C et Al., 1981).
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- December 2021
- Reliability:
- 2 (reliable with restrictions)
- 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:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered fully reliable. - Reason / purpose for cross-reference:
- reference to other study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Specific details on test material used for the study:
- Input: experimental Log Kow: 2.53
- Key result
- Water solubility:
- ca. 796.2 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Conc. based, loading rate, incubation duration and pH not provided
- Conclusions:
- The calculated (QSAR) water solubility of test item is estimated to be 796.2 mg/L at 25°C (No melting point was used as input)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.43. Even if the result shall be considered with restrictions considering the type of information (QSAR), the test item properties are within the application of domain of the model, so validation apply with acceptable restrictions.
The calculated water solubility is 796.2 mg/L at 25°C.
Referenceopen allclose all
Estimation Accuracy
Training
The regression equations used by the WSKOWWIN program were trained with a dataset of 1450 compounds.
As noted in the methodology section, WSKOWWIN estimates water solubility with one of two possible equations. When an experimental melting point is available, WSKOWWIN applies the equation containing both a melting point and the molecular weight (MW) parameters. In the absence of a melting point, the equation containing just the molecular weight is used to make the estimate. All compounds in the 1450 compound training set have known melting points or are known to be liquids at 25°C. In this particular case, where the melting point of teh test item has not been used as input teh accurancy statistic is as follows:
r2: 0.934
std deviation: 0.585
avg deviation: 0.442
Validation
The WSKOWWIN estimation equations were initially validated on two datasets of compounds that were not included in the model training. A relatively small dataset was tested that consisted of 85 compounds having experimental log Kow values, but no available melting points. Many compounds in the 85 compound test set decompose before melting and would theoretically have very high melting points (e.g. amino acids and compounds having multiple nitrogens). The accuracy statistics for the equation used by WSKOWWIN are:
number: 85
r2: 0.865
std deviation: 0.961
avg deviation: 0.714
A much larger dataset of 817 compounds was also tested. All 817 compounds had experimental melting points, but none of the 817 compounds had a reliable experimental log Kow. The log Kow values used for the validation-testing were estimated (primarily using the KOWWIN program available at that time); therefore, the water solubility estimates are based on estimates for log Kow. Typically, estimates based on estimates reduce estimation accuracy, but this type of validation can provide insight into the ability of the method. The accuracy statistics for this dataset are:
number: 817
r2: 0.902
std deviation: 0.615
avg deviation: 0.480
Estimation Domain
Appendix E of the Help section in EpiSuite gives the number compounds in the 1450 compound training set containing each of the correction factors. The WSKOWWIN program applies an individual correction factor only once per structure [if at all] regardless of how many instances of the applicable structural feature occur in the structure. The minimum number of instances is zero and the maximum is one.
Range of water solubilities in the Training set:
Minimum = 4 x 10-7 mg/L (octachlorodibenzo-p-dioxin)
Maximum = completely soluble (various)
Range of Molecular Weights in the Training set:
Minimum = 27.03 (hydrocyanic acid)
Maximum = 627.62 (hexabromobiphenyl)
Range of Log Kow values in the Training set:
Minimum = -3.89 (aspartic acid)
Maximum = 8.27 (decachlorobiphenyl)
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no correction factor was developed. These points should be taken into consideration when interpreting model results.
Description of key information
The calculated (QSAR) water solubility of test item is estimated to be 796.2 mg/L at 25°C (no melting point was used as input).
Key value for chemical safety assessment
- Water solubility:
- 796.2 mg/L
- at the temperature of:
- 25 °C
Additional information
Water Solubility of test items was reliably determined by a validated QSAR model using the experimental log Kow as input. No melting point was used. To support this data, an experimental study was available without detailed information on test method.
This value is retained as key result.
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.