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EC number: 284-557-7 | CAS number: 84929-79-3 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Styrax benzoin, Styracaceae.
- 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
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain and 'attached background material section' for methodology.
Data source
Referenceopen allclose all
- Reference Type:
- other: Guidance
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
- Reference Type:
- other: User Guide
- Title:
- User’s guide for T.E.S.T. (version 4.2) (Toxicity Estimation Software Tool) - A program to estimate toxicity from molecular structure.
- Author:
- United States Environment Protection Agency (US EPA)
- Year:
- 2 016
- Bibliographic source:
- Toxicity Estimation Software Tool for Microsoft® Windows, v 4.2.1, United States Environmental Protection Agency, Washington, DC, USA (https://www.epa.gov/chemical-research/toxicity-estimation-software-tool-test)
- Report date:
- 2016
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB, the mutagenicity potential was predicted for the three major constituents (cinnamic acid, p-coumaryl cinnamate and coniferyl cinnamate), which correspond to more than 90% of the composition.
- GLP compliance:
- no
- Type of assay:
- other: QSAR prediction
Test material
- Reference substance name:
- Styrax benzoin, ext.
- EC Number:
- 284-557-7
- EC Name:
- Styrax benzoin, ext.
- Cas Number:
- 84929-79-3
- Molecular formula:
- Not available as the substance is a UVCB
- IUPAC Name:
- Resin of Styrax benzoin, Styracaceae, extraction from gum with medium chain triglycerides and isolation with HPLC
Constituent 1
Results and discussion
Test results
- Key result
- Species / strain:
- other: QSAR prediction from TEST v4.2.1
- Remarks:
- Ames Mutagenicity Test
- Metabolic activation:
- not specified
- Genotoxicity:
- negative
- Remarks:
- predicted for all three major constituents
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
Any other information on results incl. tables
Results
TEST - Ames Mutagenicity Test |
||||||
Name |
SMILES |
Mutagenicity value |
Mutagenicity result |
Prediction statistics for similar chemicals - External and Training Dataset |
||
Concordance |
Sensitivity |
Specificity |
||||
p-Coumaryl cinnamate |
Oc1ccc(C=CCOC(=O)C=Cc2ccccc2)cc1 |
0.11 |
Negative |
0.90 and 0.80 |
0.80 and 0.50 |
1 and 0.88 |
Cinnamic acid |
C1=CC=C(C=C1)C=CC(=O)O |
0.00* |
Negative |
- |
- |
- |
Coniferyl cinnamate |
COc1cc(C=CCOC(=O)C=Cc2ccccc2)ccc1O |
0.16 |
Negative |
0.80 and 0.80 |
0.67 and 0.50 |
1 and 0.88 |
*Experimental result available. So no need to perfprm domain evaluation.
In general, if the concordance is greater than or equal to 0.8, the model is considered to be valid. In addition both the leave-one-out sensitivity and specificity must be at least 0.5 to avoid using models which are heavily biased to predict either active or inactive scores.
For more details on results, kindly refer the attached background material section of the IUCLID.
Applicant's summary and conclusion
- Conclusions:
- Based on the negative mutagenicity predictions for the major constituents using the Consensus method of the T.E.S.T. v4.2.1 program, the test substance is overall considered to be non-mutagenic.
- Executive summary:
The mutagenicity potential of the test substance was predicted using the Consensus method of the T.E.S.T. v4.2.1 program. Since the test substance is a UVCB, the mutagenicity predictions were performed for the three major constituents (cinnamic acid, p-coumaryl cinnamate and coniferyl cinnamate), which correspond to more than 90% of the composition. SMILES codes were used as the input parameters. All three constituents were predicted to be negative for mutagenicity (US EPA, 2019), indicating that the test substance can be overall considered to be non-mutagenic. Applicability domain evaluation was performed by checking the descriptor and structural fragment domains of the individual QSAR methods (i.e., FDA, hierarchical clustering and nearest neighbour methods) underlying Consensus model predictions. Since an experimental value could be identified for cinnamic acid, the domain evaluation of the remaining two constituents indicated that they were within both descriptor and structural fragment domains of the FDA and hierarchical clustering methods, but not completely within domain for the structural fragments identified for the three nearest neighbours. Further, the prediction accuracy of the binary toxicity endpoints, can be evaluated in terms of the fraction of compounds that are predicted accurately and are described based on three statistical parameters: concordance, sensitivity, and specificity. In general, if the concordance is greater than or equal to 0.8, the model is considered to be valid. And both the leave-one-out sensitivity and specificity must be at least 0.5 to avoid using models which are heavily biased to predict either active or inactive scores. Based on respective scores for the three statistical parameters, which were above the required cut-offs the mutagenicity predictions for the 2 constituents can be considered to be accurate. Therefore, considering the applicability domain and prediction accuracy evaluations, the mutagenicity predictions for the two constituents based on Consensus method are overall considered to be reliable.
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