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EC number: 601-737-6 | CAS number: 120788-03-6
- 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 sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- 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 limited documentation / justification
- Justification for type of information:
- 1- Software:
Derek Nexus
2- Model:
Lhasa Limited
3- SMILES or other identifiers used as input for the model :
Ethanethioic acid, S-[(1R,3S)-tetrahydro-1-oxido-3-thienyl] ester
4- SCIENTIFIC VALIDITY OF THE QSAR MODEL:
these above mentioned tools were selected according to the OECD Guidance Document on the validation of QSAR models:
Document on the validation of (Quantitative) structure Activity Relationship models. OECD Series on testing and assessment n° 69. ENV/ JM/MONO(2007)2
5- Applicability Domain:
The prediction is generated by applying expert knowledge rules in toxicology to the data returned fromm the knowledge base
6- Adequacy of the result:
Skin sensitisation is PLAUSIBLE
Data source
Reference
- Reference Type:
- other: QSAR in silico prediction
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: OECD Series on Testing and Assessment n° 69
- Version / remarks:
- ENV/JM/MONO(2007)2
- Deviations:
- not specified
Test material
- Reference substance name:
- S-(1-oxidotetrahydro-3-thiophen-yl)ethanethioate
- EC Number:
- 601-737-6
- Cas Number:
- 120788-03-6
- Molecular formula:
- C6H10O2S2
- IUPAC Name:
- S-(1-oxidotetrahydro-3-thiophen-yl)ethanethioate
Constituent 1
Results and discussion
In vitro / in chemico
Results
- Parameter:
- other: QSAR prediction is not a in vitro/in chemico study
- Remarks:
- QSAR prediction is not a in vitro/in chemico study
- Remarks on result:
- other: QSAR prediction Skin sensitiser
In vivo (non-LLNA)
Results
- Reading:
- other: QSAR prediction- it is not an In vivo (non-LLNA)study
- Remarks on result:
- other: QSAR prediction skin sensitiser
In vivo (LLNA)
Results
- Parameter:
- other: QSAR prediction- It is not an In vivo (LLNA) study
- Remarks on result:
- other: QSAR prediction skin sensitiser
Any other information on results incl. tables
This study was designated to generate estimated "in silico" data to be used for the hazard assessment of the substance.
the table below shows the result obtained:
Endpoint | Derek Nexus prediction |
Skin sensitisation | plausible |
Skin sensitisation: guinea pig maximisation test (GPMT), human patch test.
Potential mechanism (dithioester): Hapten acting as an electrophilic thioacylating agent [Payne and Walsh].
Potential mechanism (thiol): Pre/prohapten producing a nucleophilic thiol exchange compound [Payne and Walsh].
Thioesters for which R1 = S induce skin sensitisation by directly acylating skin proteins [Payne and Walsh]. In contrast, thioesters for which R1 = O are likely to induce skin sensitisation as a result of hydrolysis to the corresponding thiol, which may then undergo thiol exchange with disulphide bridges present in skin proteins. Evidence for this latter mechanism comes from studies with the topical corticosteroid tixocortol pivalate, which has been shown to give positive responses in the GPMT and in human patch testing [Bruze et al, Isaksson et al, Wilkinson]. In addition to in vitro studies which have demonstrated the binding of tixocortol pivalate to protein via disulphide bridges, cross-reactivity of this compound with other topical corticosteroids such as hydrocortisone has been established [Isaksson et al, Wilkinson].
Thiobenzoylsulphanyl-acetic acid and (4-acetylamino-thiobenzoylsulphanyl)-acetic acid have also both produced positive responses in the GPMT [Cronin and Basketter].
Applicant's summary and conclusion
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- skin sensitisation:
Prediction : plausible - Executive summary:
The skin sensitisation of the target compound was predicted employing an in silico approach: the decision rule system provided by Derek Nexus.
The predictor was employed in order to apply a weight of evidence approach. In the case of the target S-[(1R, 3S)-1 -oxidotetrahydrothiophrn-3 -yl ]ethanethioate Derek Nexus predicted the skin sensistisation as plausible.
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