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EC number: 701-015-1 | CAS number: 2156592-72-0
- 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:
- weight of evidence
- Study period:
- 1-12-2010/1-01-2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Conducted at a GLP accredited laboratory
- Justification for type of information:
- QSAR prediction
- Qualifier:
- no guideline available
- Version / remarks:
- Result based on QSAR model
- Principles of method if other than guideline:
- Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©) that is included in the EPI Suite™ software
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: QSAR calculation
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH value is not indicated in the program
- Conclusions:
- The purpose of the study was to determine the solubility of the test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility of HiMO LABS was estimated by using three quantitative structureactivity relationship (QSAR) methods. The results of these estimations were 0.00001666 mg/L from EPI Suite, 0.02531 mg/L (ALOGpS) and 0.01671 mg/L (AC_logS) from ALOGPS, and 0.0000477 mg/L from SPARC.
Interpretation of results: insoluble (< 0.1 mg/L) - Executive summary:
The purpose of the study was to determine the solubility of the test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility of the test substance was estimated by using EPI Suite quantitative structure activity relationship (QSAR) method. The water solubility of EPI Suite estimation was 0.00001666 mg/L.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 1-12-2010/1-01-2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Conducted at a GLP accredited laboratory
- Justification for type of information:
- QSAR prediction
- Qualifier:
- no guideline available
- Version / remarks:
- Result based on QSAR model
- Principles of method if other than guideline:
- Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©).
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: QSAR calculation
- Water solubility:
- 0.017 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH value is not indicated in the program
- Details on results:
- The results of ALOGPS 2.1. estimation were 0.02531 mg/L for ALOGpS and 0.01671 mg/L for AC_logS.
- Conclusions:
- The purpose of the study was to determine the solubility of test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility of test substance was estimated by ALOGPS 2.1. quantitative structure activity relationship (QSAR) method. The results of ALOGPS 2.1. estimation were 0.02531 mg/L (ALOGpS) and 0.01671 mg/L (AC_logS).
Interpretation of results: insoluble (< 0.1 mg/L) - Executive summary:
The purpose of the study was to determine the solubility of test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility of test substance was estimated by ALOGPS 2.1.quantitative structure activity relationship (QSAR) method. The results of ALOGPS 2.1.estimation were 0.02531 mg/L (ALOGpS) and 0.01671 mg/L (AC_logS) from ALOGPS.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 1-12-2010/1-01-2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Conducted at a GLP accredited laboratory
- Justification for type of information:
- QSAR prediction
- Qualifier:
- no guideline available
- Version / remarks:
- Result based on QSAR model
- Principles of method if other than guideline:
- Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©).
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: QSAR calculation
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH value is not indicated in the program
- Conclusions:
- The purpose of the study was to determine the solubility of test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices,the water solubility of test substance was estimated by SPARC v4.6. quantitative structure activity relationship (QSAR) method. The result of SPARC v4.6. estimation was 0.0000477 mg/L.
Interpretation of results: insoluble (< 0.1 mg/L) - Executive summary:
The purpose of the study was to determine the solubility of test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility of test substance was estimated by SPARC v4.6. quantitative structure activity relationship (QSAR) method. The result of SPARC v4.6. estimation was 0.0000477 mg/L.
Referenceopen allclose all
Initial Method Results:
Methods of quantitation using ion chromatography (IC), gas chromatography with flame ionization detection (GC-FID), high performance liquid chromatography (HPLC), and liquid chromatography mass spectrophotometry (LC-MS/MS) were investigated for their applicability to this study. IC was determined to be inappropriate because organic solvents cannot be injected on IC in the ratio that would be necessary due to the insolubility of the test substance in water. The sensitivity of the GC, HPLC, and LC-MS/MS methods were poor, >600 ppm test substance, well above the estimated solubility of test substance in water.
Due to the issues described above with developing a method of quantitation for the test substance that is compatible with the matrices expected in the study along with a sufficient detection limit, modeling was used to estimate this physical property.
Description of key information
Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility of the test substance was estimated by three quantitative structure activity relationship (QSAR) methods. The results of these estimations were 0.00001666 mg/L from EPI Suite, 0.02531 mg/L (ALOGpS) and 0.01671 mg/L (AC_logS) from ALOGPS, and 0.0000477 mg/L from SPARC. The lowest solubility (in this case obtained from EPI Suite) was selected as key value. From all three values, it can be concluded that the water solubility is far below 0.1 mg/L and thus the test substance is considered insoluble in water.
Key value for chemical safety assessment
- Water solubility:
- 0 mg/L
- at the temperature of:
- 25 °C
Additional information
The purpose of this study was to determine the solubility of the test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility was estimated by using quantitative structure-activity relationship (QSAR) methods. It was not possible to determine the water solubility experimentally. The study was conducted as described in the Huntsman, 2013 study report.
The water solubility of the test substance was estimated by using three quantitative structure activity relationship (QSAR) methods. The water solubility was not determined experimentally. The results of these estimations were 0.00001666 mg/L from EPI Suite, 0.02531 mg/L (ALOGpS) and 0.01671 mg/L (AC_logS) from ALOGPS, and 0.0000477 mg/L from SPARC.
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