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Diss Factsheets
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EC number: 206-312-5 | CAS number: 326-61-4
- 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
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Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 adequate and reliable documentation / justification
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6 (QSPR model adapted specifically from OECD 471 test guideline)
- Principles of method if other than guideline:
- Multiple Quantitative Structure Activity Relationship (QSAR) models were used to predict the Ames mutagenicity of the test item Piperonyl acetate. 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.
The in silico study aims to predict the Ames Mutagenicity of the test item using the following QSAR models:
* Nexus DEREK v6.0.1
* OECD QSAR Toolbox v4.2 (profiling results)
* Danish QSAR Database - Type of assay:
- other: QSAR prediction
Test material
- Reference substance name:
- Piperonyl acetate
- EC Number:
- 206-312-5
- EC Name:
- Piperonyl acetate
- Cas Number:
- 326-61-4
- Molecular formula:
- C10H10O4
- IUPAC Name:
- (2H-1,3-benzodioxol-5-yl)methyl acetate
- Reference substance name:
- Piperonyl alcohol
- EC Number:
- 207-808-4
- EC Name:
- Piperonyl alcohol
- Cas Number:
- 495-76-1
- Molecular formula:
- C8H8O3
- IUPAC Name:
- 1,3-benzodioxol-5-ylmethanol
Constituent 1
impurity 1
- Specific details on test material used for the study:
- SMILES/ O=C(OCc(ccc(OCO1)c12)c2)C
Method
Species / strain
- Species / strain / cell type:
- other: S. typhimurium
- Remarks:
- QSAR prediction
Results and discussion
Test results
- Key result
- Species / strain:
- other: S. typhimurium (in vitro)
- Metabolic activation:
- not specified
- Genotoxicity:
- positive
- Remarks:
- QSAR prediction
- Cytotoxicity / choice of top concentrations:
- not specified
- Remarks:
- QSAR prediction
- Vehicle controls validity:
- not specified
- Remarks:
- QSAR prediction
- Untreated negative controls validity:
- not specified
- Remarks:
- QSAR prediction
- True negative controls validity:
- not specified
- Remarks:
- QSAR prediction
- Positive controls validity:
- not specified
- Remarks:
- QSAR prediction
Any other information on results incl. tables
* Results with OECD QSAR Toolbox v4.2:
Profiler |
Result |
DNA alerts for AMES by OASIS |
AN2: Shiff base formation after aldehyde release
SN1: nucleophilic attack after carbenium ion formation
SN2: Acylation and nucleophilic substitution at sp3 carbon atom |
in vitro mutagenicity (Ames test) alerts by ISS |
No alert found |
As per the profiling results, the query substance was predicted as mutagenic.
* Results with Nexus DEREK:
Mutagenicity in vitro in bacterium, Escherichia coli and Salmonella typhimurium is INACTIVE: No misclassified or unclassified features.
* Results with Danish QSAR Database:
Model |
Prediction |
SciQSAR |
Inconclusive |
Leadscope |
Inconclusive |
Case Ultra |
Non-mutagenic (inside the applicability domain) |
Battery |
Non-mutagenic (outside the applicability domain) |
Applicant's summary and conclusion
- Conclusions:
- A test battery was performed using 6 differents QSAR models for reverse mutagenicity on bacteria (Ames test). One of them pointed out a mutagenic potential of the test item, this constitues an alert leading to futher investigations. An in vitro Ames test will be performed to confirm this alert for mutagenic potential.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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