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Toxicological information

Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation: in vitro
Remarks:
other: QSAR
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: estimation based on QSAR
Justification for type of information:
QSAR prediction based on fragments
Cross-reference
Reason / purpose:
reference to same study

Data source

Reference
Reference Type:
other: QSAR
Title:
Unnamed
Year:
2014
Report Date:
2014

Materials and methods

Principles of method if other than guideline:
Toxtree has a 'skin sensitisation activity domain' . Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach.
GLP compliance:
no
Remarks:
other quality assurance

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

In vitro / in chemico

Results
Remarks on result:
not measured/tested
Remarks:
based on QSAR

Any other information on results incl. tables

Alert for Michael acceptor identified.

Applicant's summary and conclusion

Interpretation of results:
Category 1 (skin sensitising) based on GHS criteria
Conclusions:
Alert for Michael acceptor identified. Possible skin sensitiser
Executive summary:

OECD QSAR criteria are fulfilled:

1. Defined endpoint: classification into skin sensitisation, searching for Michael acceptor alerts.

2. unambiguous algorithm: rule based approach

3. applicability domain: defined in terms of a) structures to which it applies and b) range of values of the descriptors in the model. Unable to find the ranges of Toxtree.

4. uncertainty of prediction: not applicable since rule based

5: mechanistic interpretation: Michael additions are linked to skin sensitisation. See Enoch SJ, Madden JC, Cronin MT, Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach, SAR QSAR Environ Res. 2008; 19(5-6):555 -78. The majority of skin sensitisers elicit their effect via covalent bond formation with skin proteins. 2 michael acceptor identified: vinyl or vinylene with a carbonyl; alpha-C-atom substituted with a second carbonyl;