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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
Endpoint summary
Administrative data
Description of key information
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- secondary literature
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- An acute oral toxicity study was conducted with the constituent in rats. The consitutent was orally administered to 10 animals per dose and observed for mortality.
- GLP compliance:
- not specified
- Test type:
- other: no information
- Species:
- rat
- Route of administration:
- oral: unspecified
- No. of animals per sex per dose:
- 10 animals per dose
- Key result
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 4 200 mg/kg bw
- Based on:
- test mat.
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The acute oral LD50 of the constituent in rats was 4200 mg/kg bw.
- Executive summary:
An acute oral toxicity study was conducted with the constituent in rats. The consitutent was orally administered to 10 animals per dose. Based on the results of th study, the acute oral LD50 of the constituent in rats was determined to be 4200 mg/kg bw (Belsito, 2007).
- Endpoint:
- acute toxicity: oral
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- secondary literature
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- An acute oral toxicity study was conducted with the constituent in rats. The consitutent was orally administered to 10 animals per dose and observed for mortality.
- GLP compliance:
- not specified
- Species:
- rat
- Sex:
- male/female
- Route of administration:
- oral: unspecified
- No. of animals per sex per dose:
- 10 animals per dose
- Key result
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 3 570 mg/kg bw
- Based on:
- test mat.
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- Based on the results of th study, the acute oral LD50 of the constituent in rats was determined to be 3570 mg/kg bw (Bickers, 2005).
- Executive summary:
An acute oral toxicity study was conducted with the constituent in rats. The consitutent was orally administered to 10 animals per dose. Based on the results of th study, the acute oral LD50 of the constituent in rats was determined to be 3570 mg/kg bw (Bickers, 2005).
- Endpoint:
- acute toxicity: oral
- 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.
- 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 acute oral toxicity were predicted for three major constituents (cinnamic acid, p-coumaryl cinnamate and conferyl cinnamate), which corresponds to more than 90% of the composition, followed by the selection lowest value for hazard assessment.
- GLP compliance:
- no
- Test type:
- other: QSAR prediction
- Species:
- rat
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- ca. 2 499 - ca. 5 225 mg/kg bw
- Based on:
- other: major constituents (p-coumaryl cinnmate, cinnamic acid, confieryl cinnamate)
- Remarks on result:
- other: predicted acute oral LD50 values
- Conclusions:
- Using the Consensus method of the T.E.S.T. v4.2.1 program, the acute oral rat LD50 values predictions for the major constituents ranged from 2499 to 5225 mg/kg bw, indicating low toxicity potential.
- Executive summary:
The rat acute oral toxicity LD50 value for the test substance were predicted using the Consensus method of the T.E.S.T. v4.2.1 program. Since the test substance is a UVCB, the acute oral LD50 values were predicted 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 parameter. The acute oral rat LD50 values predictions for the major constituents ranged from 2499 to 5225 mg/kg bw (US EPA, 2019), indicating low acute toxicity. Applicability domain evaluation was performed by checking the descriptor and structural fragment domains of the individual QSAR methods (i.e., FDA, hierarchical 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. However, the confidence in predicted value is increased, as the MAE (mean absolute error) values for similar chemicals (≥0.5) were found to be lower than the MAE for the entire external and training datasets. Therefore, the acute oral LD50 value predictions for the two constituents based on Consensus method are considered to be reliable with restrictions.
Referenceopen allclose all
Results
TEST - Acute oral |
|||||
Name |
SMILES |
Consensus model LD50 (mg/kg bw) |
Mean absolute error (MAE) for entire external and training datasets |
Mean absolute error (MAE) for most similar chemicals with Similarity coefficient ≥ 0.5 |
Domain evaluation |
p-Coumaryl cinnamate |
Oc1ccc(C=CCOC(=O)C=Cc2ccccc2)cc1 |
5225 |
0.43 and 0.34 |
0.27 and 0.25 |
ID - external and training dataset |
Cinnamic acid |
C1=CC=C(C=C1)C=CC(=O)O |
2499* |
- |
- |
- |
Coniferyl cinnamate |
COc1cc(C=CCOC(=O)C=Cc2ccccc2)ccc1O |
4216 |
0.43 and 0.34 |
0.35 and 0.25 |
ID - external and training dataset |
As per the T.E.S.T Guide, currently no definition of model domain is available. However, confidence in predicted value is increased, if the MAE (mean absolute error) values for similar chemicals (≥0.5) is lower or equal to the MAE for the external and training dataset, which were determined to be 0.43 and 0.34, respectively. |
*Experimental result; For more details on results, kindly refer the attached background material section of the IUCLID.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 499 mg/kg bw
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity
QSAR from three major constituents (p-Coumaryl cinnamate, cinnamic acid and coniferyl cinnamate):
The acute oral toxicity LD50 values for the test substance in rats were predicted using the Consensus method of the T.E.S.T. v4.2.1 program. Since the test substance is a UVCB, the acute oral LD50 values were predicted 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. The acute oral LD50 values predictions for the major constituents ranged from 2499 to 5225 mg/kg bw (US EPA, 2019), indicating low acute toxicity. Applicability domain evaluation was performed by checking the descriptor and structural fragment domains of the individual QSAR methods (i.e., FDA, hierarchical 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. However, the confidence in predicted value is increased, as the MAE (mean absolute error) values for similar chemicals (≥0.5) were found to be lower than the MAE for the entire external and training datasets. Therefore, the acute oral LD50 value predictions for the two constituents based on Consensus method are considered to be reliable with restrictions.
Constituent 2 (Cinnamic acid):
An acute oral toxicity study was conducted with the constituent in rats. The consitutent was orally administered to 10 animals per dose. Based on the results of th study, the acute oral LD50 of the constituent in rats was determined to be 3570 mg/kg bw (Bickers, 2005).
Constituent 4 (Cinnamyl cinnamate):
An acute oral toxicity study was conducted with the constituent in rats. The consitutent was orally administered to 10 animals per dose. Based on the results of the study, the acute oral LD50 of the constituent in rats was determined to be 4200 mg/kg bw (Belsito, 2007).
Justification for classification or non-classification
Therefore, considering the available weight of evidences from the four major constituents of the substance (which constitutes approximately 96% w/w of the substance) and giving preference to experimental value over the predicted LD50 value (in case of cinnamic acid), the acute oral LD50 estimate would be greater than 2000 mg/kg bw. Therefore, no classification is warranted for acute toxicity according to EU CLP (1272/2008/EC) criteria.
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