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EC number: 217-288-0 | CAS number: 1800-91-5
- 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
Dermal absorption
Administrative data
- Endpoint:
- dermal absorption, other
- Remarks:
- QSAR prediction by IH SkinPerm model
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE : IH SkinPerm v2.04, 2018 (AIHA website: https://www.aiha.org/public-resources/consumer-resources/topics-of-interest/ih-apps-tools)
2. MODEL
IH SkinPerm IH SkinPerm (v2.04) is a mathematical tool for estimating dermal absorption. The rate of mass build-up (or loss) on the skin comes from the deposition rate onto the skin minus the absorption rate into the Stratum Corneum (SC) and the amount evaporating from the skin to the air.
3. IDENTIFIERS USED AS INPUT FOR THE MODEL
Physico-chemical parameters:
- Molecular weight: 354 (or adjusted MW of 235 using correction by the density to account for the fluorinated structure)
- LogKow : 4.18 at 20°C
- Vapour pressure: 1200 Pa at 20°C
- water solubility: 1.61 mg/L at 20°C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[see QMRF attached and literature reference of the model]
- Defined endpoint: skin absorption predictions
- Unambiguous algorithm: the aqueous permeation coefficient is related to the molecular weight and the octanol/water partition coefficient. The stratum corneum/water partition coefficient is related to the octanol/water partition coefficient. (see QMRF)
- Defined domain of applicability: MW < 600 and LogKow between -3 and 6
- Appropriate measures of goodness-of-fit and robustness and predictivity: reported by ten Berge (2010, http://home.planet.nl/~wtberge/qsarperm.html), discussed in Tibaldi et al. (2014, https://doi.org/10.1080/15459624.2013.831983)
- Mechanistic interpretation: The rate of mass build-up (or loss) on the skin comes from the deposition rate onto the skin minus the absorption rate into the Stratum Corneum and the amount evaporating from the skin to the air. The stratum corneum (SC) is the outermost layer of the skin and is recognized as the primary barrier against absorption. It consists of flattened dead keratinized corneocytes, which are embedded in a lipid matrix. The viable epidermis is below the stratum corneum and is composed of living cells within an aqueous matrix of interstitial fluids. Substances reaching the viable epidermis are available for systemic uptake and are assumed to be absorbed in the blood capillary bed of the dermis.
5. APPLICABILITY DOMAIN
- Descriptor domain: The MW considered (354 g/mol) falls within the range used to develop the models. The logKow of 4.18 falls in the range considered for the model development (-3 to 6, highest logKow being 5.49).
- Structural and mechanistic domains: The substance is not ionised and not a skin irritant.
- Similarity with analogues in the training set: there are only few fluorinated, but halogenated substances were present in the training set, and there were several substances with similar physico-chemical properties (high LogKow, low water solubility and/or hgh vapour pressure) included in the training set.
- Other considerations: the registered substance is not a skin irritant and has no defatting properties known to influence the absorption potential and affect model predictions.
6. ADEQUACY OF THE RESULT
The model allows to predict potential absorption through the skin and contribution of evaporation to the behaviour of the substance during potential exposure. The substance falls within the applicability of the domain and the results are considered adequate for the regulatory purpose.
Data source
Reference
- Reference Type:
- publication
- Title:
- Dermal absorption of chemicals: estimation by IH SkinPerm
- Author:
- Tibaldi R, ten Berge W, and Drolet D
- Year:
- 2 014
- Bibliographic source:
- J. Occup. Environ. Hyg.,11(1):19-31
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- 3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodeca-1,9-diene
- EC Number:
- 217-288-0
- EC Name:
- 3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodeca-1,9-diene
- Cas Number:
- 1800-91-5
- Molecular formula:
- C10H6F12
- IUPAC Name:
- 3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodeca-1,9-diene
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- Input data: Molecular weight: 354 g/mol
Results and discussion
Any other information on results incl. tables
Results with actual MW:
Considering MW of 354 in model input:
substance permeability data | |||
Lag time in stratum corneum | 80.5 min | ||
Max dermal absorption at steady state | 0.0000181 mg/cm2/hr | ||
Kp skin-water |
0.0112 cm/hr | ||
95th percentile | 0.0171 | ||
5th percentile | 0.00737 |
||
Kp skin-air |
0.0000654 cm/hr |
||
95th percentile |
0.0000996 |
||
5th percentile |
0.000043 |
||
Results by exposure scenario | Instantaneous deposition | deposition over time | vapour to skin (at the exposure limit) |
Deposition rate (mg/hr) |
- |
1000 |
- |
Total deposition (mg) |
1000 |
8000 |
0.000105 |
Amount absorbed (mg) (in viable epidermis) |
0.867 |
0.866 |
0.0000842 |
Fraction absorbed (%) |
0.0867 |
0.0108 |
80.20 |
vapour released from stratum corneum |
99.7 |
99.7 |
19.8 |
remaining in stratum corneum | 0.2 | 0.3 | 0 |
The residual substance in the stratum corneum will continue to migrate to the epidermis after cessation of exposure (total migrated after 4 hrs in the instantaneous exposure, or after 18 hrs in the continuous/repeated exposure scenario).
In these 2 exposure scenarios the fraction absorbed is below 0.1%.
In the vapour to skin scenario, the total amount deposited onto the skin is negligible, although most of the substance deposited is then absorbed.
Results for adjusted MW:
Considering a MW of 235 (MW adjusted with the density) as input in the model to account for the smaller size to mass of fluorinated molecules compared to hydrocarbons :
substance permeability data | |||
Lag time in stratum corneum | 12.4 min | ||
Max dermal absorption at steady state | 0.000118 mg/cm2/hr | ||
Kp skin-water |
0.073 cm/hr | ||
95th percentile | 0.112 |
||
5th percentile |
0.0474 |
||
Kp skin-air |
0.00102 cm/hr |
||
95th percentile |
0.00156 |
||
5th percentile |
0.00066 |
||
Results by exposure scenario |
Instantaneous deposition |
deposition over time |
vapour to skin (at the exposure limit) |
Deposition rate (mg/hr) |
- |
1000 |
- |
Total deposition (mg) |
1000 |
8000 |
0.00136 |
Amount absorbed (mg) (in viable epidermis) |
5.64 |
5.64 |
0.00131 |
Fraction absorbed (%) |
0.564 |
0.0706 |
96.3 |
Vapour released from stratum corneum |
95.8 |
96.4 |
3.7 |
Remaining in stratum corneum | 3.6 | 3.5 | 0 |
It has been reported that estimation models can underestimate potential skin absorption for fluorinated compounds due to the lower molecular volume compared to hydrocarbons (Brown et al. 2016). Using the molar volume (smaller for halogenated substances) instead of the MW as input can limit underestimation of the absorption.
In these 2 exposure scenarios the fraction absorbed is less than 1%.
In the vapour to skin scenario, the total amount deposited onto the skin is negligible, although most of the substance deposited is then absorbed.
Applicant's summary and conclusion
- Conclusions:
- Under conservative assumptions the instantaneous or continuous deposition models predicted a very low absorption of 1,6-divinylperfluorohexane (max. 1%) and the majority of the substance is expected to volatilise. Considering the vapour phase, the amount absorbed is also negligible even considering conservative assumptions.
To account for uncertainties related to the model a skin absorption of 10% is considered as a conservative assumption.
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