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EC number: 210-502-3 | CAS number: 617-04-9
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- from 2021-01-13 to 2021-01-25
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= -3.2 - <= -2.9
- Temp.:
- 20 °C
- pH:
- ca. 6.5
- Conclusions:
- The log Pow of the test item was estimated to be between -3.2 and -2.9.
- Executive summary:
An experimental study was conducted according to OECD Guideline 107 and Regulation (EC) No. 440/2008, Method A.8 using the estimation method based on the solubilities of the test item in water and 1-octanol, respectively. The water solubility was estimated to be in the range of 324.3 and 329.3 g/L. The 1-octanol solubility of the test item was estimated to be between 0.2 and 0.4 g/L. Therefore, the partition coefficient (log Pow) of the test item was estimated to be between -3.2 and -2.9.
Reference
First preliminary test for the estimation of the 1-octanol solubility:
Amount of test item / g | Total volume of added octanol / mL | Stirring time at RT / h:min | Remark |
0.3 | 11 | 3:10 | Not dissolved |
41 | 0:45 | Not dissolved | |
91 | 16:10 | Not dissolved | |
141 | 96:00 | Not dissolved |
According to the first preliminary test the solubility of the test item in 1-octanol was estimated to be < 2.13 g/L.
Second preliminary test for the estimation of the 1-octanol solubility:
Total amount of test item / g | Added volume of octanol / mL | Stirring time at RT / h:min | Remark |
11.2 | 50 | 45:00 | Dissolved |
21.9 | 120:00 | Not dissolved |
According to the second preliminary test the solubility of the test item in 1-octanol was estimated to be between 0.2 and 0.4 g/L.
With these values of the estimated 1-octanol solubility and the estimated water solubility in the range of 324.3 and 329.3 g/L, the partition coefficient (log Pow) of the test item can be estimated to be between -3.2 and -2.9
Description of key information
The log Pow of the test item was estimated to be between -3.2 and -2.9 (reference 4.7-2).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2.9
- at the temperature of:
- 20 °C
Additional information
Key study
An experimental study was conducted according to OECD Guideline 107 and Regulation (EC) No. 440/2008, Method A.8 using the estimation method based on the solubilities of the test item in water and 1-octanol, respectively. The water solubility was estimated to be in the range of 324.3 and 329.3 g/L. The 1-octanol solubility of the test item was estimated to be between 0.2 and 0.4 g/L. Therefore, the partition coefficient (log Pow) of the test item was estimated to be between -3.2 and -2.9.
Supporting study
Additionally, the logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be -2.5039 at 25 °C (EPI Suite, 2014). The substance is within the applicability domain of the model. Thus the estimation is accurate (reference 4.7-1).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction model:
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain:
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Conclusion
Taking into account the results of the key study, log Pow between -3.2 and -2.9, and the prediction from the KOWWIN calculation, log Pow -2.5, a log Pow value of -2.9 is is determinedto be appropriate for the chemical saftey assessment.
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