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Ecotoxicological information

Short-term toxicity to aquatic invertebrates

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Administrative data

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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.

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