Registration Dossier
Registration Dossier
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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.
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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 toxicity to aquatic algae and cyanobacteria 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.
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- ca. 0.09 - ca. 0.75 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- other: p-coumaryl cinnamate
- Basis for effect:
- not specified
- Remarks on result:
- other: based on EC50 value predictions for three classes (i.e., esters, phenol and vinyl/allyl/propargyl ester) identified in p-coumaryl cinnamate
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- ca. 460 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- other: cinnamic acid
- Basis for effect:
- not specified
- Remarks on result:
- other: EC50 prediction for neutral organic class identified in cinnamic acid
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- ca. 0.13 - ca. 1.1 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- other: coniferyl cinnamate
- Basis for effect:
- not specified
- Remarks on result:
- other: based on EC50 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 green algae 96-h LC50 values for the major constituents were predicted to range between 0.09 to 460 mg/L and the lowest value of 0.09 mg/L has been taken forward for hazard/risk assessment.
- Executive summary:
The toxicity to aquatic algae and cyanobacteria (green algae) of the test substance was predicted using the ECOSAR v2.0 QSAR model of US EPA. Since the test substance is a UVCB, the green algae 96-h EC50 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 green algae 96-h EC50 values for the modelled constituents ranged from 0.09 to 460 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, MW and water solubility. Therefore, the toxicity to aquatic algae predictions for the major constituents are considered to be reliable. However, the lowest EC50 value of 0.09 mg/L has been considered for hazard/risk assessment as a conservative approach.
Reference
Results
ECOSAR - Green Algae |
|||||||||
Name |
SMILES |
Endpoint |
Category if any |
EC50 (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: Green Algae (ECOSAR v2.0) |
Esters |
0.75 |
4.35 |
6.4 |
11.65 |
280.33 |
ID - Log Kow, MW, Water Sol |
Phenol |
0.09 |
4.35 |
6.4 |
11.65 |
280.33 |
ID - Log Kow, MW, Water Sol |
|||
Vinyl/Allyl/Propargyl ester |
0.53 |
4.35 |
6.4 |
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: Green Algae (ECOSAR v2.0) |
Neutral organics |
459.94 |
2.07 |
6.4 |
570 |
148.16 |
ID - Log Kow, MW, Water Sol |
Coniferyl cinnamate |
COc1cc(C=CCOC(=O)C=Cc2ccccc2)ccc1O |
Short term toxicity to aquatic invertebrate: Green Algae (ECOSAR v2.0) |
Esters |
1.1 |
4.18 |
6.4 |
2.89 |
310.35 |
ID - Log Kow, MW, Water Sol |
Phenol |
0.13 |
4.18 |
6.4 |
2.89 |
310.35 |
ID - Log Kow, MW, Water Sol |
|||
Vinyl/Allyl/Propargyl ester |
0.68 |
4.18 |
6.4 |
2.89 |
310.35 |
ID - Log Kow, MW, Water Sol |
|||
For more details on results, kindly refer the attached background material of the IUCLID.
Description of key information
The green algae 96-h LC50 values for the major constituents were predicted to range between 0.09 to 460 mg/L and the lowest value of 0.09 mg/L has been taken forward for hazard/risk assessment.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 0.09 mg/L
Additional information
The toxicity to aquatic algae and cyanobacteria (green algae) of the test substance was predicted using the ECOSAR v2.0 QSAR model of US EPA. Since the test substance is a UVCB, the green algae 96-h EC50 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 green algae 96-h EC50 values for the modelled constituents ranged from 0.09 to 460 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, MW and water solubility. Therefore, the toxicity to aquatic algae predictions for the major constituents are considered to be reliable. However, the lowest EC50 value of 0.09 mg/L has been considered for hazard/risk assessment as a conservative approach.
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