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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: in vivo (LLNA)
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
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:
1. SOFTWARE
TOXTREE v2.6.13

2. MODEL (incl. version number)
Skin Sensitisation reactivity domains

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCC#N

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
See QMRF

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The applicability domain of each alert is defined by its modulating factors.
- Descriptor domain:
Not applicable as the QSAR is based on structural alerts.
- Structural and mechanistic domains:
None of the structural domains included in the training dataset have been found in the test substance.
- Similarity with analogues in the training set:
Not provided.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Data source

Reference
Reference Type:
publication
Title:
Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach
Author:
Enoch, S. J.
Madden, J. C.
Cronin, M. T.D.
Year:
2008
Bibliographic source:
Enoch, S.J., Madden, J.C. & Cronin, M.T.D., 2008. Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach. SAR and QSAR in Environmental Research, 19(5–6), pp.555–578.

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Test material

Constituent 1
Chemical structure
Reference substance name:
Propiononitrile
EC Number:
203-464-4
EC Name:
Propiononitrile
Cas Number:
107-12-0
Molecular formula:
C3H5N
IUPAC Name:
propanenitrile

Results and discussion

In vivo (LLNA)

Results
Remarks on result:
no indication of skin sensitisation based on QSAR/QSPR prediction

Any other information on results incl. tables

 QSNAR.SNAr-Nucleophilic Aromatic Substitution No   CCC#N
 QSB.Schiff Base Formation No   CCC#N
 QMA.Michael Acceptor No   CCC#N
 Qacyl.Acyl Transfer Agents No   CCC#N
 QSN2.SN2-Nucleophilic Aliphatic Substitution No   CCC#N
 Q6.At least one alert for skin sensitisation? No Class No skin sensitisation reactivity domains alerts identified.CCC#N

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
No reactivity domains for skin sensitisation were identified using a QSAR. Therefore, no skin sensitisation potential is expected.