1-ethylpiperazine

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Remarks:

in silico

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Justification for QSAR prediction: see "Principles of method if other than guideline"

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

- Software tool(s) used including version: OASIS TIMES v2.27.19.13; LMC software, University "Prof. As. Zlatarov", Bourgas, Bulgaria
- Model(s) used: Skin sensitisation with autoxidation, v. 21.26
- Model description:
The QPRF (QSAR Prediction Reporting Format) is a harmonised template for summarising and reporting substance-specific predictions generated by (Q)SAR models. The present QPRF is generated by LMC software, University "Prof. As. Zlatarov", Bourgas, Bulgaria
- Defined endpoint (OECD Principle 1): skin sensitization; variable: strong, weak, non sensitiser.
- Unambiguous algorithm (OECD Principle 2): Skin sensitization with autoxidation v. 21.26, available in OASIS TIMES v2.27.19.13
- Defined domain of applicability (OECD Principle 3):
i. Parameter domain: Log(Kow): range = [ -13.2 .. 15.4 ]; calculated: -0.097 (In domain). MOL._WEIGHT: range = [ 30 .. 738 ]Da calculated: 114Da (In domain). --> The chemical fulfils the general properties requirements.
ii. Structural fragment domain: The chemical is in the interpolation structural space.
iii. Mechanistic domain: Interpolation space --> Domain result: 15.41%.
- Appropriate measures of goodness-of-fit and robustness and predictivity (OECD Principle 4): Statistics for goodness-of-fit: For 875 chemicals, the TIMES-SS model was able to predict correctly 90% of the strong sensitizers, 55% of the weak sensitizers and 77% of the non-sensitizers, i.e., an overall performance of 78 %. Sensitivity: 78 %, Specificity: 77 %.
- Mechanistic interpretation (OECD Principle 5): Model predictions are based on simulation of skin metabolism and covalent interactions with proteins.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1-ethylpiperazine

EC Number:

226-166-6

EC Name:

1-ethylpiperazine

Cas Number:

5308-25-8

Molecular formula:

C6H14N2

IUPAC Name:

1-ethylpiperazine

Details on test material:

SMILES USED AS INPUT FOR THE MODEL: CN(C)C(=N)N(C)C

Results and discussion

Positive control results:

n/a

In vitro / in chemico

Results

Parameter:

other: Predicted value (model result)

Remarks on result:

other: strong sensitiser

Other effects / acceptance of results:

Predicted value (model result): Strong sensitiser
Concomitant predictions :
- Transformation = Schiff base formation with aldehydes
- Active alert = Aldehydes
- Transformation performance = High, >= 60% (n>=5)
- Alert performance = High, >= 60% (n>=5)
- Vapour pressure, Pa = 1,7E2(highly volatile)
- Active is = Metabolite
- Activate model is = Skin Model Aldehydes
- # activ transform = 76
- AmountAduct/mol/ = 0.0426

Applicant's summary and conclusion

Interpretation of results:

other: Predicted value: strong sensitiser