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Short-term toxicity to fish

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Reference
Endpoint:
short-term toxicity to fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
February 2018
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 : Vega-1.1.3-binaries
2. MODEL (incl. version number) : SarPy/IRFMN 1.0.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(OCC(O)COCC(O)CO)CCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Fish acute (LC50) toxicity classification
- Mechanistic interpretation: Toxic-2 corresponding to a fish acute (LC50) toxicity between 1 and 10 mg/L.

5. APPLICABILITY DOMAIN
- Descriptor domain: Toxicity class 2 alert no. 19; Toxicity class 2 alert no. 21; Toxicity class 3 alert no. 5; Toxicity class 3 alert no. 14
- Structural and mechanistic domains:

Fragment found: Toxicity class 2 alert no. 19
Structural alert for fish toxicity defined by the SMARTS: O=C(OC)CC. It is related to toxicity values between 1 mg/l
and 10 mg/l.

Fragment found: Toxicity class 2 alert no. 21
Structural alert for fish toxicity defined by the SMARTS: *[C;D2][C;D2][C;D2][C;D2][C;D2][C;D2]*. It is related to
toxicity values between 1 mg/l and 10 mg/l.

Fragment found: Toxicity class 3 alert no. 5
Structural alert for fish toxicity defined by the SMARTS: O=C(OCCC)C. It is related to toxicity values between 10
mg/l and 100 mg/l.

Fragment found: Toxicity class 3 alert no. 14
Structural alert for fish toxicity defined by the SMARTS: CCCCCCCC. It is related to toxicity values between 10
mg/l and 100 mg/l.

- Similarity with analogues in the training set: See attached report in section "Attached justification"

The feature has a good assessment, model is reliable.
Global AD Index; AD index = 0.899
Explanation: the predicted compound is into the Applicability Domain of the model.

Similar molecules with known experimental value; Similarity index = 0.809
Explanation: strongly similar compounds with known experimental value in the training set have been found.

Accuracy of prediction for similar molecules; Accuracy index = 1
Explanation: accuracy of prediction for similar molecules found in the training set is good.

Concordance for similar molecules; Concordance index = 1
Explanation: similar molecules found in the training set have experimental values that agree with the predicted
value.

Atom Centered Fragments similarity check; ACF index = 1
Explanation: all atom centered fragment of the compound have been found in the compounds of the training
set.

6. ADEQUACY OF THE RESULT
The predicted result is supporting the classification on aquatic toxicity.
Principles of method if other than guideline:
- Software tool(s) used including version: Vega-1.1.3-binaries
- Model(s) used: SarPy/IRFMN 1.0.2
- Model description: see field 'Justification for type of information'
- Justification of QSAR prediction: see field 'Justification for type of information'
Specific details on test material used for the study:
QSAR is based on the SMILES code for the main component CAS: 156153-06-9
Smiles code: O=C(OCC(O)COCC(O)CO)CCCCCCCCC
Key result
Effect conc.:
> 1 - <= 10 mg/L
Remarks on result:
other: QSAR prediction
Details on results:
The fish acute (LC50) toxicity is predicted to be between 1 and 10 mg/L.
Validity criteria fulfilled:
yes
Conclusions:
By use of VEGA QSAR model SarPy/IRFMN 1.0.2, the fish acute (LC50) toxicity is predicted to be between 1 and 10 mg/L.
Executive summary:

Fish toxicity (LC50) classification is predicted by use of the VEGA QSAR model SarPy/IRFMN 1.0.2.

The prediction is based on the SMILES code for the main constituent in the UVCB substance:

O=C(OCC(O)COCC(O)CO)CCCCCCCCC

The substance is predicted as Toxic-2 corresponding to a fish acute (LC50) toxicity between 1 and 10 mg/L.

The feature of the VEGA QSAR model has a good assessment, and the model is reliable with the following statements:

- The predicted compound is within the Applicability Domain of the model.

- Strongly similar compounds with known experimental value in the training set have been found.

- Accuracy of prediction for similar molecules found in the training set is good

- Similar molecules found in the training set have experimental values that agree with the predicted

value.

- All atom centered fragment of the compound have been found in the compounds of the training

set.

Description of key information

Fish toxicity (LC50) classification is predicted by use of the VEGA QSAR model SarPy/IRFMN 1.0.2.

The prediction is based on the SMILES code for the main constituent in the UVCB substance:

O=C(OCC(O)COCC(O)CO)CCCCCCCCC

The substance is predicted asToxic-2 corresponding to a fish acute (LC50) toxicity between 1 and 10 mg/L.

Key value for chemical safety assessment

LC50 for freshwater fish:
1 mg/L

Additional information