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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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 an UVCB, the short-term toxicity to daphnids 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
- Key result
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- ca. 1.16 - ca. 2.56 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- other: p-coumaryl cinnamate
- Basis for effect:
- mobility
- Remarks on result:
- other: based on LC50 value predictions for three classes (i.e., esters, phenol and vinyl/allyl/propargyl ester) identified in p-coumaryl cinnamate
- Key result
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- ca. 601 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- other: cinnamic acid
- Basis for effect:
- mobility
- Remarks on result:
- other: LC50 prediction for neutral organic class identified in cinnamic acid
- Key result
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- ca. 1.56 - ca. 3.66 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- other: coniferyl cinnamate
- Basis for effect:
- mobility
- Remarks on result:
- other: based on LC50 value predictions for three classes (i.e., esters, phenol and vinyl/allyl/propargyl ester) identified in coniferyl cinnamate
- Details on results:
- Refer to the details under 'Any other information on results incl. tables sections'.
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The daphnid 48-h LC50 values for the major constituents were predicted to range between 1.16 to 601 mg/L and the lowest value of 1.16 mg/L has been taken forward for hazard/risk assessment.
- Executive summary:
The short-term toxicity to aquatic invertebrates of the test substance was predicted using the ECOSAR v2.0 QSAR model of US EPA. Since the test substance is a UVCB, the daphnid 48-h LC50 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 input parameter. The predicted daphnid 48-h LC50 values for the modelled constituents ranged from 1.16 to 601.01 mg/L (US EPA, 2019). Applicability domain evaluation was performed by checking against the maximum limits of the dependent molecular descriptors of the model (i.e., log Kow, molecular weight (MW) and water solubility). The predictions for all identified classes of the three constituents were below the maximum limits for log Kow and MW. With respect to WS, the values of cinnamic acid and coniferyl cinnamate exceeded the predicted maximum water solubility limits for the ester category, indicating there is the possibility of some effects at saturation. Therefore, the short-term toxicity to daphnia predictions for the major constituents are considered to be reliable with restrictions and the lowest LC50 value has been considered for hazard/risk assessment as a conservative approach.
Reference
Results
ECOSAR - Daphnia |
|||||||||
Name |
SMILES |
Endpoint |
Category if any |
LC50 (mg/L) |
Log Kow |
Log Kow cut off |
Water solubility (mg/L) |
Molecular weight |
Domain evaluation |
p-Coumaryl cinnamate |
Oc1ccc(C=CCOC(=O)C=Cc2ccccc2)cc1 |
Short term toxicity to aquatic invertebrate: Daphnia (ECOSARv2.0) |
Esters |
2.56 |
4.35 |
5 |
11.65 |
280.33 |
ID - Log Kow, MW, Water Sol |
Phenol |
1.16 |
4.35 |
7 |
11.65 |
280.33 |
ID - Log Kow, MW, Water Sol |
|||
Vinyl/Allyl/Propargyl ester |
2.2 |
4.35 |
5 |
11.65 |
280.33 |
ID - Log Kow, MW, Water Sol |
|||
Cinnamic acid |
C1=CC=C(C=C1)C=CC(=O)O |
Short term toxicity to aquatic invertebrate: Daphnia (ECOSARv2.0) |
Neutral organics |
601.01 |
2.07 |
5 |
570 |
148.16 |
ID - Log Kow, MW, OD - Water Sol |
Coniferyl cinnamate |
COc1cc(C=CCOC(=O)C=Cc2ccccc2)ccc1O |
Short term toxicity to aquatic invertebrate: Daphnia (ECOSARv2.0) |
Esters |
3.66 |
4.18 |
5 |
2.89 |
310.35 |
ID - Log Kow, MW, OD - Water Sol |
Phenol |
1.56 |
4.18 |
7 |
2.89 |
310.35 |
ID - Log Kow, MW, Water Sol |
|||
Vinyl/Allyl/Propargyl ester |
2.71 |
4.18 |
5 |
2.89 |
310.35 |
ID - Log Kow, MW, Water Sol |
For more details on the results, kindly refer the attached background material section of the IUCLID.
Description of key information
The daphnid 48-h LC50 values for the major constituents were predicted to range between 1.16 to 601 mg/L and the lowest value of 1.16 mg/L has been taken forward for hazard/risk assessment.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 1.16 mg/L
Additional information
The short-term toxicity to aquatic invertebrates of the test substance was predicted using the ECOSAR v2.0 QSAR model of US EPA. Since the test substance is a UVCB, the daphnid 48-h LC50 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 input parameter. The predicted daphnid 48-h LC50 values for the modelled constituents ranged from 1.16 to 601.01 mg/L (US EPA, 2019). Applicability domain evaluation was performed by checking against the maximum limits of the dependent molecular descriptors of the model (i.e., log Kow, molecular weight (MW) and water solubility). The predictions for all identified classes of the three constituents were below the maximum limits for log Kow and MW. With respect to WS, the values of cinnamic acid and coniferyl cinnamate exceeded the predicted maximum water solubility limits for the ester category, indicating there is the possibility of some effects at saturation. Therefore, the short-term toxicity to daphnia predictions for the major constituents are considered to be reliable with restrictions and the lowest LC50 value has been considered for hazard/risk assessment as a conservative approach.
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