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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Acute Toxicity: oral

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Administrative data

Endpoint:
acute toxicity: oral
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 oral toxicity on mouse was estimated by using ACD/Percepta predictor. The prediction is provided
with the reliability index (RI) which estimates the reliability of the prediction. The reliability index takes into
account the similarity of the tested compound with the training set compounds and the consistency of
experimental values for similar compounds. It ranges from 0 to 1: if the RI is less than 0.3 the prediction has
to be considered not reliable while if RI is more than 0.5 the prediction is considered reliable.
GLP compliance:
no
Test type:
other: in silico predictions

Test material

Constituent 1
Chemical structure
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 animals

Species:
mouse

Administration / exposure

Route of administration:
oral: unspecified

Results and discussion

Effect levels
Dose descriptor:
LD50
Effect level:
2 300 mg/kg bw
Remarks on result:
other: RI 0.50 Borderline reliable

Any other information on results incl. tables

For 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S),ACD/Percepta provided an LD50prediction equal to 2300 mg/kg, and the prediction was assessed as borderline reliable being the reliability index equal to 0.50. ACD/Percepta displays up to 5 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. Five compounds were identified as analogues of 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S). These training compounds exhibit moderate similarity with respect to 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S) (similarity index ranging from 0.66 to 0.71), meaning that 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S) compound is moderatly represented in the training set of the model, and experimental LD50 values ranging from 750 mg/kg (1-Pentanone,1-cyclopentyl-4,4-dimethyl-5-(dimethylamino)-) to 5100 mg/kg (Ethyl acetoacetate) These considerations explained the borderline reliability of the prediction.

Applicant's summary and conclusion

Interpretation of results:
not classified
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
ACD/Percepta provided a prediction of LD50 (mg/kg) equal to 2300 mg/kg; the prediction is borderline reliable