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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
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- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
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- Additional toxicological data

Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- weight of evidence
- Study period:
- 29-11-2010/17-06-2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Conducted at a GLP accredited laboratory
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Principles of method if other than guideline:
- The partition coefficient of the test substance was estimated using calculation method.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: calculation method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- > 10.81
- Temp.:
- 25 °C
- Remarks on result:
- other: no information on pH reported
- Details on results:
- The logarithm of the ratio of the solubility of the test compound in n-octanol and water was used to estimate the partition coefficient.
Pow = C n-octanol / C water
Pow = >1,067 mg/mL / 0.000000016658 mg/mL = >6.405 E+10
logPow = >10.81 - Conclusions:
- Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the partition coefficient was not determined experimentally. The log Pow value of estimation from the calculation method was found to be > 10.81 .
- Executive summary:
The purpose of this study was to determine the octanol/water partition coefficient (Pow) by equilibrating the test substance in a two-phase system of octanol and water and analyzing the two phases. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the octanol/water partition coefficient of HiMo LABS was estimated by using three QSAR methods and a calculation method based on the solubility in the two phases. It was not possible to determine the partition coefficient experimentally. The result of calculation method was >10.81.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 29-11-2010 to 17-06-2013
- 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:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Principles of method if other than guideline:
- The partition coefficient of the test substance was estimated using EPI Suite v4.11 QSAR method.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other:
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 10.19
- Temp.:
- 25 °C
- Remarks on result:
- other: pH value is not available.
- Conclusions:
- Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, it was not possible to determine the log Pow value experimentally. The log Pow value of EPI Suite v4.11 estimation was 10.19.
- Executive summary:
The purpose of this study was to determine the octanol/water partition coefficient (Pow) by equilibrating the test substance in a two-phase system of octanol and water and analyzing the two phases. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the octanol/water partition coefficient of the test substance was estimated by EPI Suite v4.11 QSAR method. The partition coefficient could not determined experimentally. The Pow value of EPI Suite v4.1 estimation was 10.19.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 29-11-2010 to 17-06-2013
- 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:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Principles of method if other than guideline:
- The partition coefficient of the test substance was estimated using ALOGPS 2.1 QSAR method.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other:
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 9.59
- Temp.:
- 25 °C
- Remarks on result:
- other: pH value is not available.
- Conclusions:
- Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the partition coefficient could not determined experimentally. The log Pow of ALOGPS estimation was 9.59.
- Executive summary:
The purpose of this study was to determine the octanol/water partition coefficient (Pow) by equilibrating the test substance in a two-phase system of octanol and water and analyzing the two phases. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the octanol/water partition coefficient of the test substance was estimated by ALOGPS QSAR method. It was not possible to determine the log Pow value experimentally. The log Pow value of ALOGPS estimation was 9.59.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 29-11-2010/17-06-2013
- 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:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Principles of method if other than guideline:
- The partition coefficient of the test substance was estimated using SPARC v4.6. QSAR method
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other:
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 9.83
- Temp.:
- 25 °C
- Remarks on result:
- other: pH value is not available.
- Conclusions:
- Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the partition coefficient could not determined experimentally. The log Pow of SPARC estimation was 9.83.
- Executive summary:
The purpose of this study was to determine the octanol/water partition coefficient (Pow) by equilibrating the test substance in a two-phase system of octanol and water and analyzing the two phases. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the octanol/water partition coefficient of the test substance was estimated by SPARC v4.6 QSAR method. The partition coefficient could not determined experimentally. The log Pow of SPARC estimation was 9.83.
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 HiMo LABS in water. The sensitivity of the GC, HPLC, and LC-MS/MS methods were poor, >600 ppm HiMo LABS, well above the estimated solubility of HiMo LABS 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 octanol/water partition coefficient (Pow) of the test substance was estimated by three quantitative structure activity relationship (QSAR) and one calculation methods. The results of these estimations, expressed as log Pow values, were 10.19 from EPI Suite, 9.59 from ALOGPS, 9.83 from SPARC, and >10.81 from the calculation method.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 10.19
- at the temperature of:
- 25 °C
Additional information
The purpose of this study was to determine the octanol/water partition coefficient (Pow) by equilibrating the test substance in a two-phase system of octanol and water and analyzing the two phases according to OECD guideline 107. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the octanol/water partition coefficient of the test substance was estimated by three QSAR methods and a calculation method based on the solubility in the two phases. It was not possible to determine the partition coefficient experimentally. The results of these estimations, expressed as log Pow values, were 10.19 from EPI Suite, 9.59 from ALOGPS, 9.83 from SPARC, and >10.81 from the calculation method (Data from Huntsman, 2013 study).
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