1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-(1,1-dimethylethyl) ester, (2S,4R)-

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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 NIC 1.1.1
2. MODEL: Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=C(OC(C)(C)C)N1CC(O)CC1(C(=O)O)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: The compound is in the applicability domain of the model

Qualifier:

according to guideline

Guideline:

other:

Version / remarks:

REACH guidance on QSARs R6, May 2008

Principles of method if other than guideline:

General model for estimating the acute toxicity to fish.
Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2

GLP compliance:

no

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

> 100 mg/L

Details on results:

Prediction is NON-Toxic (more than 100 mg/l), the result appears reliable:
- the predicted compound is into the Applicability Domain of the model
- only moderately 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.

Conclusions:

Prediction is NON-Toxic (more than 100 mg/l).

Executive summary:

The short term toxicity to fish was estimated using Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. Prediction is NON-Toxic (more than 100 mg/l).

Reference 2

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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 NIC 1.1.1
2. MODEL: Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=C(OC(C)(C)C)N1CC(O)CC1(C(=O)O)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: The compound is in the applicability domain of the model

Qualifier:

according to guideline

Guideline:

other:

Version / remarks:

REACH guidance on QSARs R6, May 2008

Principles of method if other than guideline:

General model for estimating the acute toxicity to fish.
Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0

GLP compliance:

no

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

ca. 39.21 mg/L

Details on results:

Prediction is 39.21 mg/L, the result appears reliable:
- the predicted compound is into the Applicability Domain of the model
- only moderately 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.

Conclusions:

Prediction is LC50 to fish = 39.21 mg/L.

Executive summary:

The acute toxicity to fish was estimated using Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. Predicted LC50 is 39.21 mg/L.

Description of key information

The short term toxicity to fish was estimated using Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. Prediction is NON-Toxic (more than 100 mg/l).

The acute toxicity to fish was estimated using Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. Predicted LC50 is 39.21 mg/L.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

39.21 mg/L

Additional information

No data were found for the substance in the scientific literature.

The substance was predicted to have a LC50 equal to 39.21 mg/L by "Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0; also, it is "NON-Toxic" (more than 100 mg/l), by "Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2" model. However, the trainig set of these QSAR models do not contain similar molecule showing the functional groups of the substance. Overall, this endpoint is judged as inconclusive for the classification