di-tert-butyl (2S,3E)-3-[(dimethylamino)methylene]-4-oxopyrrolidine-1,2-dicarboxylate

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:

di-tert-butyl (2S,3E)-3-[(dimethylamino)methylene]-4-oxopyrrolidine-1,2-dicarboxylate

EC Number:

942-146-6

Cas Number:

166410-06-6

Molecular formula:

C17H28N2O5

IUPAC Name:

di-tert-butyl (2S,3E)-3-[(dimethylamino)methylene]-4-oxopyrrolidine-1,2-dicarboxylate

Test organisms

Test organisms (species):

Daphnia magna

Results and discussion

Effect concentrations

Dose descriptor:

LC50

Effect conc.:

29.09 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)
0.54 (borderline reliable)	48.13 (Moderate Reliable)	29.09 (Moderate Reliable)

ACD/Percepta provided a prediction of LC50 equal to 0.54 mg/L. The prediction was assessed as borderline reliable being the reliability index equal to 0.30. 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. No training compound was identified as analogues (similarity greater than 0.5) of di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate, being the main reason of the borderline reliability of the prediction.

ECOSAR

ECOSAR assigned the target chemical di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate to four specific mode of toxicity classes, i.e. aliphatic amines, esters, vinyl/allyl ketones and carbamate esters, in addition to the neutral organics class which represents the "baseline toxicity". The target resulted to be out of model domain of the aliphatic amines, vinyl/allyl ketones and carbamate esters QSAR equations. Thus, based on the esters QSAR equation, ECOSAR predicted for the target compound an acute LC50 to Daphnia equal to 48.13 mg/L. Based on MW range and logKow cut-off, it was assumed that target di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate falls inside the applicability domain of the model.

Applicant's summary and conclusion

Conclusions:

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 of its lower reliability. For the target di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate the consensus assessment led to a moderate reliable acute 48-h LC50 in Daphnia equal to 29.09 mg/L.