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Toxicity to aquatic algae and cyanobacteria

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Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
9-10-2020
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 - ExoToxicity Suite Acute Freshwater Algae (v2)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC12OC1CC1CC2C1(C)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF report

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
GLP compliance:
no
Analytical monitoring:
not required
Details on sampling:
not applicable
Vehicle:
no
Details on test solutions:
not applicable
Test organisms (species):
other: Freshwater algae: Selenastrum capricornutum, Scenedesmus subspicatus, and Chlorella vulgaris
Test type:
other: QSAR
Water media type:
other: not applicable
Limit test:
no
Total exposure duration:
96 h
Remarks on exposure duration:
ErC50 value
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
Duration:
96 h
Dose descriptor:
other: ErC50
Effect conc.:
> 10 - <= 100 mg/L
Remarks on result:
other: QSAR result
Remarks:
GHS classification: Category III
Details on results:
As mentioned in the Section 3.1 in the Leadscope QPRF report
Toxicity to aquatic algae and cyanobacteria (Algae Acute GHS Category) is modelled for the 3 binary endpoints: (1) GHS Category I: 1 for all Algae 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 Algae Acute GHS Category GHS Category II or GHS Category III, 0 for all other categories; (3) GHS Category III: 1 for all Algae 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 Algae 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 Algae 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, 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane will be classified under Category III of GHS classification for toxicity to aquatic algae and cyanobacteria.
Executive summary:

Leadscope model was used to predict the toxicity to aquatic algae for 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane. Based on Leadscope evaluation, 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane will be classified under Category III of GHS classification for toxicity to aquatic algae and cyanobacteria.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
9-10-2020
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: CC12OC1CC1CC2C1(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
GLP compliance:
no
Analytical monitoring:
not required
Details on sampling:
not applicable
Vehicle:
no
Details on test solutions:
not applicable
Test organisms (species):
other: Green Algae
Test type:
other: QSAR
Water media type:
other: not applicable
Limit test:
no
Total exposure duration:
96 h
Remarks on exposure duration:
EC50 value
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:
96 h
Dose descriptor:
EC50
Effect conc.:
8.13 mg/L
Remarks on result:
other: QSAR result
Details on results:
Local model used in ECOSAR: Epoxides, Mono
The physicochemical parameters provided as input to the model appears to be within the acceptable limits of the model.
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Conclusions:
96h EC50 Green Algae for 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane was predicted as 8.13 mg/L.
Executive summary:

ECOSAR v2.0 was used to predict toxicity to aquatic algae for 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane. 96h EC50 Green Algae of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane was predicted as 8.13 mg/L using ECOSAR v2.0.

Description of key information

Two QSAR models were used to predict the toxicity to aquatic algae and cyanobacteria for 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane: a) ECOSAR which provided a quantitative result (96h EC50 Green Algae) and b) Leadscope which provided a qualitative result (GHS category based on 96h ErC50 Green Algae).

Results:

ECOSAR: 8.13 mg/L (96h EC50 Green Algae)

Leadscope: Category III (GHS classification for toxicity to aquatic toxicity and cyanobacteria).

The results from both these models are not coherent, worst-case scenario was selected as final conclusion (results from ECOSAR).

Key value for chemical safety assessment

EC50 for freshwater algae:
8.13 mg/L

Additional information