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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Skin sensitisation

Currently viewing:

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

Constituent 1
Chemical structure
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