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Diss Factsheets
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EC number: 947-988-8 | 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
Skin irritation / corrosion
Administrative data
- Endpoint:
- skin irritation / corrosion, other
- Remarks:
- Standard Draize test
- 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: ACD Labs/Percepta (2016 Release).
2. MODEL: ACD/Percepta: Skin Irritation
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
Structural formula: C11H24OS6
Structural codes:
a. SMILES: SCCSCCSC(CCO)SCCSCCS
b. InChI: InChI=1S/C11H24OS6/c12-2-1-11(17-9-7-15-5-3-13)18-10-8-16-6-4-4/h11-14H,1-10H2
c. Other structural representation: mol file used and included in the test material information.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Skin irritation/corrosion
- Unambiguous algorithm: Binomial PLS probabilistic model supplemented by an expert system that identifies structural alerts relevant to irritating properties of compounds (see attached QMRF for further details).
- Defined domain of applicability: Detailed structural and/or response limits of the applicability domain are not defined. However, for each prediction, a list of all the rules (alerts) applicable to the calculation of irritation potential of the target molecule is provided, as well as the percentage of training set chemicals containing these alerts and exhibiting moderate or stronger skin irritation. In addition, the software displays up to five most similar structures from the training set along with experimental results.
- Appropriate measures of goodness-of-fit and robustness and predictivity: Please see attached QMRF.
- Mechanistic interpretation: The structural alerts used for classifying chemicals were derived from existing mechanistic knowledge. Fragmental descriptors used in the analysis have been predefined to represent certain features of the compounds known to be related to their skin irritating properties, e.g. high acidity, basicity, electrophilicity, etc.
5. APPLICABILITY DOMAIN
For the target HIDT, two structural analogues were identified in the training set, suggesting that the target compound should be included in the applicability domain of the model. No structural alerts for skin irritation were identified.
- descriptor domain: not applicable.
- structural fragment domain: not applicable.
- mechanism domain: not applicable.
Please see attached QPRF for structural analogues and further details.
6. ADEQUACY OF THE RESULT
The target HIDT was predicted as positive for skin irritation/corrosion in standard rabbit Draize test based on a predicted probability to cause severe/moderate skin irritation equal to 0.89. The prediction was assessed as borderline reliable. This QSAR prediction indicated a positive skin irritation/corrosion potential of the target HIDT and could be used to support the conclusion for classification.
This skin irritation QSAR prediction was assessed as adequate for regulatory purposes.
Data source
Reference
- Reference Type:
- other: Software
- Title:
- Toxtree v. 2.6.13, skin irritation/skin corrosion.
- Author:
- Ideaconsult Ltd
- Year:
- 2 005
- Bibliographic source:
- [1] Gerner et al. (2004) QSAR Comb. Sci.,23:726-733 [2] Hulzebos et al. (2005) QSAR Comb. Sci.,24:332-342. [3] Walker et al. (2005) QSAR Comb. Sci., 24:378-384.
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6 (2008)
- Principles of method if other than guideline:
- - Software tool(s) used including version: ACD/Labs (2016 release)
- Model(s) used: ACD/Percepta Skin Irritation
- Model description: see field 'Justification for type of information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification'
Test material
- Reference substance name:
- 3,3-bis({2-[(2-sulfanylethyl)sulfanyl]ethyl}sulfanyl)propan-1-ol
- Cas Number:
- 1095071-01-4
- Molecular formula:
- C11H24OS6
- IUPAC Name:
- 3,3-bis({2-[(2-sulfanylethyl)sulfanyl]ethyl}sulfanyl)propan-1-ol
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- SMILES: SCCSCCSC(CCO)SCCSCCS
InChI=1S/C11H24OS6/c12-2-1-11(17-9-7-15-5-3-13)18-10-8-16-6-4-4/h11-14H,1-10H2
Test animals
- Species:
- rabbit
Results and discussion
In vivo
Results
- Irritation parameter:
- other: Probability to cause severe/moderate skin irritation = 0.89
- Remarks on result:
- positive indication of irritation
- Remarks:
- Based on QSAR prediction
Any other information on results incl. tables
The uncertainty of the prediction was evaluated considering the following aspects: i) positive predicted probability; ii) identified structural alerts; iii) similarity of the target compound to the training set and consistency of experimental values for similar compounds.
Moderate uncertainty was associated with the skin irritation prediction generated for the target HIDT since:
- the identified analogues exhibit limited similarity
- the experimental data of the identified training set analogues were not consistent with the target prediction
Overall, the positive skin irritation prediction was assessed as borderline reliable.
Applicant's summary and conclusion
- Interpretation of results:
- other: This QSAR prediction could be used to support the conclusion of classification as skin corrosive or irritant.
- Conclusions:
- The target HIDT was predicted as positive for skin irritation/corrosion in standard rabbit Draize test based on a predicted probability to cause severe/moderate skin irritation equal to 0.89. The prediction was assessed as borderline reliable. This QSAR prediction indicated a positive skin irritation/corrosion potential of the target HIDT and could be used to support the conclusion for classification.
- Executive summary:
This study was designed to generate in silico (non-testing) data of skin irritation/corrosion for 1-propanol, 2,3-bis[[2-[(2-mercaptoethyl)thio]ethyl]thio] (HIDT). A reliability score of 2 was assigned, since results derived from a valid (Q)SAR model, falling into its applicability domain, with adequate and reliable documentation/justification.
The skin irritation model implemented in ACD/Percepta (2016 Release) was employed, which estimates the potential of a chemical to cause skin irritation in a standard rabbit Draize test. The cut-off value for positive/negative skin irritation predictions is 0.5.
ACD/Percepta skin irritation model predicted the target as skin irritant, based on a probability of severe/moderate irritation equal 0.89. The uncertainty of the prediction was evaluated considering the following aspects: i) positive predicted probability; ii) identified structural alerts; iii) similarity of the target compound to the training set and consistency of experimental values for similar compounds.
Moderate uncertainty was associated with the prediction generated for the target HIDT since: i) the identified analogues exhibit limited similarity, ii) the experimental data of the identified training set analogues were not consistent with the target prediction.
Overall, the positive skin irritation prediction was assessed as borderline reliable, and adequate for regulatory purposes.
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