Bis(5-oxo-L-prolinato-N1,O2)zinc

Repeated dose toxicity: oral

Administrative data

Endpoint:

repeated dose toxicity: oral, other

Remarks:

Both subchronic and subacute data were used in the prediction. As a worst case, the prediction is submitted as subacute toxicity data.

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The following prediction was performed using the OECD QSAR Toolbox using an appropriate category based on the current endpoint. The prediction was further refined using subcategories.

Justification for type of information:

A read-across justification report (RAAF) will be added to Section 13 as soon as possible.

Data source

Reference

Reference Type:

other: QSAR Prediction

Title:

QSAR Toolbox prediction for single chemical.

Author:

Anon.

Year:

2018

Bibliographic source:

OECD QSAR Toolbox v 4.2

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6, May/July 2008

Principles of method if other than guideline:

The repeat dose oral toxicity of the test material was evaluated using a read-across approach. Suitable analogues were found in the OECD QSAR Toolbox using the Organic Functional Groups category, and the results were refined using relevant subcategories.

GLP compliance:

no

Remarks:

As no laboratory work took place, compliance with GLP is not required.

Limit test:

no

Test material

Test material information

Constituent 1

Reference substance name:

Bis(5-oxo-L-prolinato-N1,O2)zinc

EC Number:

239-473-5

EC Name:

Bis(5-oxo-L-prolinato-N1,O2)zinc

Cas Number:

15454-75-8

Molecular formula:

C10H12N2O6Zn

IUPAC Name:

(3'aR)-3,3',6,6'-tetraoxo-3a,3'a,4,4',5,5',6,6'-octahydro-3H,3'H-1,1'-spirobi[pyrrolo[1,2-c]1-oxa-3-aza-2-zincacyclopentane]-1,1-bis(ylium)-2,2'-diuide

Test material form:

solid

Details on test material:

-Lot: 1310045ZNB

Specific details on test material used for the study:

SMILES: [Zn+2].[O-]C(=O)C1CCC(=O)N1.[O-]C(=O)C1CCC(=O)N1

Test animals

Species:

rat

Administration / exposure

Route of administration:

oral: unspecified

Results and discussion

Effect levels

Dose descriptor:

NOEL

Effect level:

7.77 mg/kg bw/day (nominal)

Based on:

test mat.

Sex:

not specified

Basis for effect level:

other: Based on the modelled conditions

Remarks on result:

other: The prediction was based on the average value from the 5 nearest neighbours compared by prediction descriptors.

Target system / organ toxicity

Critical effects observed:

not specified

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: NOEL

Estimation method: Takes average value from the 5 nearest neighbours

Domain logical expression:Result: In Domain

Substances used for the prediction should:

Contain Carboxylic acid<OR>Saturated heterocyclic fragment<OR>Lactams<OR>Pyrrolidine<OR>Pyrrolidone/Pyrrolidinedione<OR>Zinc, organo (Organic functional groups)

<AND> be Bioavailable (Lipinski Rule Oasis)

Applicant's summary and conclusion

Conclusions:

Based on the modelled conditions, the subacute NOEL of the test material in the rat was determined to be ca. 7.8 mg/kg bw/day.

Executive summary:

The repeat dose oral toxicity of the test material was evaluated using a read-across approach. Suitable analogues were found in the OECD QSAR Toolbox using the Organic Functional Group category, and the results were refined using relevant subcategories.

Based on the modelled conditions, the subacute NOEL of the test material in the rat was determined to be ca. 7.8 mg/kg bw/day.

The target chemical falls within the applicability domain of the prediction.