1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S)-

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Report date:

2015

Materials and methods

Principles of method if other than guideline:

The acute toxicity on Daphnia was estimated by using ACD/Percepta, ECOSAR and Vega predictor.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1,2-di-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate

EC Number:

807-593-2

Cas Number:

166410-05-5

Molecular formula:

C14H23NO5

IUPAC Name:

1,2-di-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate

Test organisms

Test organisms (species):

Daphnia magna

Results and discussion

Effect concentrations

Dose descriptor:

LC50

Effect conc.:

25.85 mg/L

Remarks on result:

other: Consensus (moderate reliable)

Any other information on results incl. tables

ACD/PerceptaLC50 (mg/L)	ECOSARLC50 (mg/L)	Consensus predictionLC50 (mg/L)
47 (borderline reliable)	11.75 (Moderate Reliable)	25.85 (Moderate Reliable)

ACD/Percepta provided a prediction of LC₅₀equal to 47 mg/L. The prediction was assessed as borderline reliable being the reliability index equal to 0.35.ACD/Percepta displays the most structurally similar structures from the training set along with their experimental test results. The information on the structurally similar compounds in the training set was used to further assess the reliability of the prediction. Three training compounds were identified as analogues (similarity greater than 0.5) of 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S).

ECOSAR

Acute toxicity on Daphnia (LC₅₀48h) was predictedusingLogKow-based QSARsthat are specific for the chemical class(es) identified for the 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S) compound.Predictions provided by ECOSAR are not supported by a specific parameter for reliability assessment, however the MW range of the training set compounds and a LogKow cut-off equal to 5.0 are used to define the limits of the applicability domain of the model. ECOSAR assigned the target chemical 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S) to the class of Carbamate esters. Based on the Carbamate esters QSAR equation, ECOSAR predicted for the target compound an acuteLC₅₀to Daphnia equal to 11.75mg/L.Based onMW range and logKow cut-off, it was assumed that target 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S)fallsinside the applicability domain of the model.

Applicant's summary and conclusion

Conclusions:

In the consensus assessment only reliable predictions are to be taken into account. The consensus prediction was computed as the weighted mean among the two predictors, i.e. ACD/Percepta and ECOSAR. ACD/Percepta prediction was weighted less (0.4) than ECOSAR (0.6) because its lower reliability. For the target 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S) the consensus assessment led to a moderate reliable acute 48-h LC50 in Daphnia equal to 25.85 mg/L.