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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
skin sensitisation
Remarks:
other: in silico predictions
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:
Estimated by employing Vega QSAR statistical model and Toxtree decision rule system.
GLP compliance:
no

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

Results and discussion

Any other information on results incl. tables

Name

Vega prediction

Toxtree prediction

Consensus prediction

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

SKIN SENSITIZER

(Not reliable)

SKIN SENSITIZER

(na*)

SKIN SENSITIZER

(na*)

Toxtree predicted the target 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S) as skin sensitizers, since it identified the acyl transfer agent skin sensitization reactivity domain alert. A detailed assessment of the reliability of the prediction is not provided by Toxtree.

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: expert judgment
Conclusions:
In the consensus assessment only reliable predictions are to be taken into account. In the case of the target 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S), Vega prediction resulted to be not reliable; thus, based on Toxtree prediction it was concluded that the target 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S) is predicted as SKIN SENSITIZER. A detailed assessment of the reliability of the prediction was not possible.