Xylose

Skin sensitisation

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

Test material information

Constituent 1

Reference substance name:

Xylose

EC Number:

200-400-7

EC Name:

Xylose

Cas Number:

58-86-6

Molecular formula:

C5H10O5

IUPAC Name:

(2S,3R,4S; 5R)-oxane-2,3,4,5-tetrol

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.