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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
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- 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
• Nexus DEREK
2. MODEL (incl. version number)
• Nexus DEREK v6.0.1
• OECD QSAR Toolbox v4.2 (profiling results)
• Danish QSAR Database
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent
SMILES
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
These QSAR models has 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 chemcials No. 471: Bacterial Reverse Mutation Test
5. APPLICABILITY DOMAIN
The QSARs used in this report cannot differentiate accurately between isomers. However as the two constituents being position isomers with strong similarity between chemical structures, results for Prop-1-en-1-yltributylphosphonium chloride were considered identical as that for Allyltribuylphosphonium chloride.
The final consensus result for Ames mutagenicity was derived by applying a consensus method on the reliable results derived for individual constituents in the mixture.
Data source
Referenceopen allclose all
- Reference Type:
- other: QSAR
- Title:
- Nexus DEREK v 6.0.1
- Year:
- 2 018
- Bibliographic source:
- DEREK predicts the skin sensitisation potential of a substance based on the triggered structural alerts for this endpoint.
- Reference Type:
- other: QSAR
- Title:
- OECD QSAR Toolbox v4.2
- Year:
- 2 018
- Bibliographic source:
- The latest version of the OECD QSAR Toolbox facilitates the profiling of a query substane based on the following skin sensitisation relevant profilers incorporated into its interface
- Reference Type:
- other: QSAR
- Title:
- Danish QSAR Database
- Year:
- 2 018
- Bibliographic source:
- battery of the following three individual models: SciQSAR LeadScope Case Ultra
Materials and methods
Test guideline
- Guideline:
- OECD Guideline 471 (Bacterial Reverse Mutation Assay)
- Principles of method if other than guideline:
- OECD QSAR Toolbox v4.2
The latest version of the OECD QSAR Toolbox facilitates the profiling of a query substance based on the following
Ames Mutagenicity relevant profilers incorporated into its interface:
Nexus DEREK
DEREK predicts the Ames Mutagenicity potential of a substance based on the triggered structural alerts for this endpoint. The report also provides detailed information about each triggered alert and also the strength of the reliability in prediction.
Danish QSAR Database
The Ames mutagenicity for the query substance was predicted using the battery of the following three individual models:
SciQSAR
LeadScope
Case Ultra
For the following endpoint:
Ames test in S. typhimurium (in vitro)
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
- Specific details on test material used for the study:
- Constituent SMILES
Allyltributylphosphonium chloride [Cl-].CCCC[P+](CCCC)(CCCC)CC=C
Prop-1-en-1-yltributylphosphonium chloride [Cl-].CCCC[P+](CCCC)(CCCC)C=CC
Tetrahydrothiophene 1,1-dioxide C1CCCS1(=O)=O
Results and discussion
Test results
- Key result
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
Any other information on results incl. tables
Results with OECD QSAR Toolbox:
No structural alerts were triggered using any of the profilers for any of the three mono-constituents.
OECD QSAR profiler |
Result |
DNA binding by OASIS |
No alert found |
DNA binding by OECD |
No alert found |
In vitro mutagenicity (Ames test) alerts by ISS |
No alert found |
In vivo mutagenicity (micronucleus test) alerts by ISS |
No alert found |
Protein binding alerts for chromosomal aberration by OASIS |
No alert found |
Results with Nexus DEREK:
No structural alerts were triggered for Mutagenicity forAllyltribuylphosphonium 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.
Mutagenicityin vitroin bacterium, Escherichia coli and Salmonella typhimurium is INACTIVE: No misclassified or unclassified features.
Results with Danish QSAR Database:
Danish QSAR Database predicted Sulfolane as non-mutagenic.
Model |
Prediction |
SciQSAR |
Non-mutagenic (inside the applicability domain) |
Leadscope |
Non-mutagenic (inside the applicability domain) |
Case Ultra |
Non-mutagenic (inside the applicability domain) |
Battery |
Non-mutagenic (inside the applicability domain) |
Applicant's summary and conclusion
- Conclusions:
- Based on multiple QSAR models applied, the mixture of Allyltribuylphosphonium chloride, Prop-1-en-1-yltributylphosphonium chloride and Tetrahydrothiophene 1,1-dioxide was predicted as non-mutagenic for the Ames mutagenicity test.
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