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EC number: 224-815-8 | CAS number: 4501-58-0
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:
- weight of evidence
- Study period:
- 48 HOURS (LC50)
- 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
- Justification for type of information:
- 1. SOFTWARE
EPISUITE
2. MODEL (incl. version number)
ECOSAR v2.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CC[C@H](CC=O)C1(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached: No QMRF is currently available for this model. Methodology document for ECOSAR discussing model data, algorithm used and model performance has been provided.
5. APPLICABILITY DOMAIN
See attached report
6. ADEQUACY OF THE RESULT
See attached report - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR study result
- GLP compliance:
- no
- Analytical monitoring:
- not required
- Details on sampling:
- not applicable
- Vehicle:
- no
- Test organisms (species):
- Daphnia magna
- Test type:
- other: QSAR study
- Water media type:
- other: not applicable
- Limit test:
- no
- Total exposure duration:
- 48 h
- Hardness:
- not applicable
- Test temperature:
- not applicable
- pH:
- not applicable
- Dissolved oxygen:
- not applicable
- Salinity:
- not applicable
- Conductivity:
- not applicable
- Nominal and measured concentrations:
- not applicable
- Key result
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 1.77 mg/L
- Remarks on result:
- other: QSAR result
- Details on results:
- Local model used in ECOSAR: Aldehydes, Mono
The physicochemical parameters provided as input to the model appears to be within the acceptable limits of the model. - Validity criteria fulfilled:
- not applicable
- Conclusions:
- 48h LC50 Daphnia for 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 1.77 mg/L using ECOSAR v2.0.
- Executive summary:
ECOSAR v2.0 was used to predict short-term toxicity to aquatic invertebrates for 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde. 48h LC50 Daphnia of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 1.77 mg/L using ECOSAR v2.0.
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- DAPHNIA EC50 48H
- 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
- Justification for type of information:
- 1. SOFTWARE
LEADSCOPE
2. MODEL (incl. version number)
Leadscope Model Applier v3.0.0-30
Model applied for this prediction: Acute Daphnia Magna model v2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CC[C@H](CC=O)C1(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached report
6. ADEQUACY OF THE RESULT
See attached report - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR study result
- GLP compliance:
- no
- Analytical monitoring:
- not required
- Details on sampling:
- not applicable
- Vehicle:
- no
- Details on test solutions:
- not applicable
- Test organisms (species):
- Daphnia magna
- Test type:
- other: QSAR study
- Water media type:
- other: not applicable
- Total exposure duration:
- 48 h
- Remarks on exposure duration:
- EC50
- Post exposure observation period:
- not applicable
- Hardness:
- not applicable
- Test temperature:
- not applicable
- pH:
- not applicable
- Dissolved oxygen:
- not applicable
- Salinity:
- not applicable
- Conductivity:
- not applicable
- Nominal and measured concentrations:
- not applicable
- Details on test conditions:
- not applicable
- Reference substance (positive control):
- not required
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- > 10 - <= 100 mg/L
- Basis for effect:
- other: growth inhibiton
- Remarks on result:
- other: QSAR result
- Remarks:
- GHS Classification: Category III
- Details on results:
- Section 3.1b of QMRF provided by Leadscope for this endpoint:
Short-term toxicity to aquatic inverterbrates (Invertebrate Acute GHS Category) is modelled for the 3 binary endpoints: (1) GHS Category I: 1 for all Invertebrate Acute GHS Category GHS Category I or GHS Category II or GHS Category III, 0 for all other categories; (2) GHS Category II: 1 for all Invertebrate Acute GHS Category GHS Category II or GHS Category III, 0 for all other categories; (3) GHS Category III: 1 for all Invertebrate Acute GHS Category GHS Category III, 0 for all other categories. The outcome of the QSAR prediction for a particular binary endpoint is given as the probability of being a positive prediction on a scale of 0 to 1. A Positive Prediction Probability value under the model’s minimum negative probability threshold is Negative and a probability of greater than or equal to the model’s maximum positive probability threshold is Positive. The overall Invertebrate Acute GHS Category prediction then is the most severe category where a Positive prediction was determined. If none of the predictions were Positive, then the Invertebrate Acute GHS Category is considered Not Classified (i.e. Negative). - Results with reference substance (positive control):
- not applicable
- Reported statistics and error estimates:
- not applicable
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Based on Leadscope evaluation, the query chemical will be classified under Category III of GHS classification for short term toxicity to aquatic invertebrates.
- Executive summary:
Leadscope model applier v3.0.0-30 was used to evaluate the short-term toxicity to aquatic invertebrates of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde.
Based on Leadscope evaluation, the query chemical will be classified under Category III of GHS classification for short term toxicity to aquatic invertebrates.
Referenceopen allclose all
Description of key information
Two QSAR models were applied to predict the short-term toxicity to aquatic invertebrates: a) ECOSAR which provided a quantitative result (the 48h LC50 value) and b) Leadscope which provided a qualitative result (GHS category based on 48h EC50 value).
Results:
ECOSAR: 1.77 mg/L (48h LC50 Daphnia)
Leadscope: Category III (GHS classification based on 48h EC50 Daphnia)
Combining the results from both models, worst case scenario between the two QSAR results was selected as the final result (results from ECOSAR).
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 1.77 mg/L
Additional information
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