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Toxicological information

Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation
Remarks:
in vivo
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
The scientific validity of the (Q)SAR model has been established in accordance with the OECD Principles for (Q)SAR Model Validation. This study is used to provide a weight of evidence for the hazard endpoint that is sufficient for the purpose of classification and labelling and/or risk assessment. An additional study on this endpoint is available.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2013
Report Date:
2013

Materials and methods

Principles of method if other than guideline:
OECD Toolbox v3.1
Toolbox prediction report is attached in IUCLID
GLP compliance:
not specified
Type of study:
other: QSAR

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:C1(O)C(O)C(O)C(O)CO1

Results and discussion

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: EC3
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain  logical expression:Result: Out of Domain

(((("a" and "b" )  and ("c" and ( not "d") )  )  and "e" )  and ("f" and "g" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Neutral Organics by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Discrete chemical by Substance Type

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.1

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Acid anhydrides OR Acylation >> Direct acylation involving a leaving group >> Azalactones OR Michael addition OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> Nitroalkenes OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> N-sulfonylazomethyne compounds OR Michael addition >> Michael type addition on vinyl pirydines and activated ethenylarenes OR Michael addition >> Michael type addition on vinyl pirydines and activated ethenylarenes >> Vinyl pyridines OR Nucleophilic addition OR Nucleophilic addition >> Addition to Carbon-hetero double/triple bond OR Nucleophilic addition >> Addition to Carbon-hetero double/triple bond >> Ketones OR Schiff base formation OR Schiff base formation >> Nucleophilic cycloaddition to diketones OR Schiff base formation >> Nucleophilic cycloaddition to diketones >> Diketones OR SN2 OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-haloalkanes OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated halogens OR SNAr >> Nucleophilic aromatic substitution on activated halogens >> Activated haloarenes by Protein binding by OASIS v1.1

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements ONLY

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.74

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.14

Applicant's summary and conclusion

Interpretation of results:
other: Negative
Remarks:
Criteria used for interpretation of results: expert judgment
Conclusions:
EC3 results by QSAR utilising the OECD Toolbox were negative indicating that the substance is not sensitising.

This study and the conclusions which are drawn from it fulfil the quality criteria (validity, reliability, repeatability).
Executive summary:

EC3 results by QSAR utilising the OECD Toolbox were negative indicating that the substance is not sensitising. Supporting documentation is provided in the attached prediction report.