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Diss Factsheets
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EC number: 244-479-6 | CAS number: 21615-47-4
- 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
- Remarks:
- Octanol/Water partition as a function of pH (LogD)
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 23 Mar 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
LogD
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".
5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Calculation based on SPARC version v4.6, "LogD" model
- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pka calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'. - GLP compliance:
- no
- Type of method:
- other: Log D using SPARC
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES code:
[NH4+].FC(F)(C(F)(F)C([O-])=O)C(F)(F)C(F)(F)C(F)(F)F - Key result
- Type:
- log Pow
- Partition coefficient:
- 2.06
- pH:
- 4
- Remarks on result:
- other: Log D (pH 4); partition coefficient of partly ionized substance at pH 4 (calculated using SPARC).
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.047
- pH:
- 7
- Remarks on result:
- other: Log D (pH 7); partition coefficient of partly ionized substance at pH 7 (calculated using SPARC).
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.047
- pH:
- 9
- Remarks on result:
- other: Log D (pH 9); partition coefficient of partly ionized substance at pH 9 (calculated using SPARC).
- Details on results:
- The reported SPARC results for Log D vs. pH, for the PFHx/PFHxA equilibrium, are summarized separately.
Reference
Description of key information
The average of measured log Pow value is 1.5 for the relevant (dissociated form, pH=7.4), using OECD 117 (HPLC Method) at 25 °C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.5
- at the temperature of:
- 25 °C
Additional information
Note 1: The key measured value (Log Kow = 1.5) is for the more relevant dissocated form at pH = 7.4. At pH 2.0, the acid form is present and has a Log Kow measured value of 2.1 (at 25 deg C).
Note 2: Supporting data is obtained by SPARC calculations: Log D (pH 7) = 2.05 and Log D (pH 9) = 2.05 values are rounded from 2.047. The distribution coefficient, Log D, was determined at pH 4, 7 and 9 using a SPARC calculation, as summarized below.
Log D (pH 4) = 2.06
Log D (pH 7) = 2.05
Log D (pH 9) = 2.05
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.
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