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Toxicological information

Skin sensitisation

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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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The scientific validity of the (Q)SAR model has been established in accordance with the OECD Principles for (Q)SAR Model Validation.
Justification for type of information:
QSAR prediction

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:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Xylose
EC Number:
200-400-7
EC Name:
Xylose
Cas Number:
58-86-6
Molecular formula:
C5H10O5
IUPAC Name:
xylose
Details on test material:
SMILES:C1(O)C(O)C(O)C(O)CO1

Results and discussion

In vivo (LLNA)

Results
Parameter:
EC3
Remarks on result:
no indication of skin sensitisation based on QSAR/QSPR prediction

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:
GHS criteria not met
Conclusions:
EC3 results by QSAR utilising the OECD Toolbox were negative indicating that the substance is not sensitising.

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.