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Diss Factsheets
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EC number: 944-870-8 | 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
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Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2019-04-15
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: FC(F)(SCCOC(=O)C(CC(=O)OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O)C(F)OC(F)(F)C(F)(F)C(F)(F)F
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.96
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is not completely within the applicability domain of the model.
- Conclusions:
- Using KOWWIN v1.68 the logPow of the test item was calculated to be 6.96 at 25 °C. The substance is not completely within the applicability domain of the model. Thus, the estimation may be less accurate.
- Executive summary:
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 6.96 at 25 °C (EPI Suite, 2014).
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.
Reference
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
5 |
-CH2- [aliphatic carbon] |
0.4911 |
2.4555 |
Frag |
3 |
-CH [aliphatic carbon] |
0.3614 |
1.0842 |
Frag |
8 |
C [aliphatic carbon - No H, not tert] |
0.9723 |
7.7784 |
Frag |
2 |
-O- [oxygen, aliphatic attach] |
-1.2566 |
-2.5132 |
Frag |
20 |
-F[fluorine, aliphatic attach] |
-0.0031 |
-0.0620 |
Frag |
2 |
-C(=O)O[ester, aliphatic attach] |
-0.9505 |
-1.9010 |
Frag |
1 |
-SO2-OH [sulfonic], [coef*(1+0.3*(NUM-1))] |
-3.1580 |
-3.1580 |
Frag |
2 |
-S- [aliphatic attach] |
-0.4045 |
-0.8090 |
Factor |
4 |
-O-C(F)For-S-C(F)F correction |
0.5500 |
2.2000 |
Factor |
2 |
-CF2(-CF2)(-CF2) (linear -CF2- core) |
-0.2970 |
-0.5940 |
Factor |
1 |
-CO-C-SO2-aliphaticstructure correction |
2.2500** |
2.2500 |
Const |
|
Equation Constant |
|
0.2290 |
NOTE |
|
An estimated coefficient (**) used |
|
|
|
|
|
Log Kow = |
6.9599 |
Description of key information
The logPow was calculated to be 6.96 at 20 °C (reference 4.7-1)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.96
- at the temperature of:
- 20 °C
Additional information
Due to the unusual behaviour of the test item in water the partition coefficient could not be determined experimentally. High uncertainty was observed in the preliminary test when determining the solubility of the test item in n-octanol. Therefore, the partition coefficient was estimated with QSAR methods.
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency (reference 4.7-1). Using KOWWIN v1.68 the log Kow of the test item was calculated to be 6.95 at 25 °C (EPI Suite, 2014). The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.
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.
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.
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