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Diss Factsheets
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EC number: 216-231-7 | CAS number: 1530-48-9
- 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:
- qsar
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- Study Completion Date: 3rd May, 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
Derek Nexus
2. MODEL (incl. version number)
• Danish QSAR Database
• OECD QSAR Toolbox v 4.2 (profiling results)
• Nexus DEREK v 6.0.1
These QSAR models have been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 404: Acute Dermal Irritation/Corrosion
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Allyltributylphosphonium chloride
[Cl-].CCCC[P+](CCCC)(CCCC)CC=C
Prop-1-en-1-yltributylphosphonium chloride
[Cl-].CCCC[P+](CCCC)(CCCC)C=CC
Sulfolane
C1CCCS1(=O)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Klimisch 2 : Final QSAR result is reliable and can reliably replace an experimental result with the OECD Guideline for Testing of Chemicals No. Testing of Chemicals No. 404: Acute Dermal Irritation/Corrosion. The query substance falls within the applicablity domain of all the models used in predicting the final consensus result. However, one or multiple models covered within this report cannot generate all the documentation such as QMRF and QPRF required under REACH.
5. APPLICABILITY DOMAIN
Only the result based on SciQSAR is reliable as it is inside the applicability domain. Based on this model, Sulfolane will be classified as irritant to the skin.
This tool did not provide any results were derived for the other two mono-constituents.
No structural alerts were triggered with this tool for skin irritation for Allyltributylphosphonium chloride. Results for Prop-1-en-1-yltributylphosphonium chloride were considered the same as that for Allyltribuylphosphonium chloride as both these substances are position isomers
Data source
Reference
- Title:
- Derek Nexus
- Year:
- 2 018
- Bibliographic source:
- • Danish QSAR Database • OECD QSAR Toolbox v 4.2 (profiling results) • Nexus DEREK v 6.0.1
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on QSAR R6
Test material
- Reference substance name:
- Allyltributylphosphonium chloride
- EC Number:
- 216-231-7
- EC Name:
- Allyltributylphosphonium chloride
- Cas Number:
- 1530-48-9
- Molecular formula:
- C15H32P.Cl
- IUPAC Name:
- tributyl(prop-2-en-1-yl)phosphanium chloride
- Reference substance name:
- Tributyl-1-propen-1-yl-phosphonium chloride
- Molecular formula:
- C15H32P.Cl
- IUPAC Name:
- Tributyl-1-propen-1-yl-phosphonium chloride
- Reference substance name:
- Tetrahydrothiophene 1,1-dioxide
- EC Number:
- 204-783-1
- EC Name:
- Tetrahydrothiophene 1,1-dioxide
- Cas Number:
- 126-33-0
- Molecular formula:
- C4H8O2S
- IUPAC Name:
- tetrahydrothiophene 1,1-dioxide
Constituent 1
impurity 1
impurity 2
Results and discussion
In vitro
Results
- Irritation / corrosion parameter:
- other: QSAR
- Remarks on result:
- other: No structural alerts
Applicant's summary and conclusion
- Interpretation of results:
- Category 2 (irritant) based on GHS criteria
- Conclusions:
- Combining the results derived for individual constituents using multiple QSAR models, the substance is predicted as at least irritant to the skin. As the above-mentioned models cannot provide any specific predictions for Skin corrosion, no conclusions can be made if the mixture is skin irritant or corrosive.
Klimisch score assigned by the study investigator for the final prediction: K2
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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