Osalmid

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Remarks:

QSAR prediction

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

January 2016

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 limited documentation / justification

Justification for type of information:

1. SOFTWARE
VEGA (version 1.1.3)

2. MODEL (incl. version number)
Skin Sensitization model (CAESAR) 2.1.6

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(Nc1ccc(O)cc1)c2ccccc2(O)

For SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL, APPLICABILITY DOMAIN and ADEQUACY OF THE RESULT please see the attached document "Skin Sensitisation Model
version 2.1.6" in the field "Attached justification" where the QMRF is explained.

Cross-reference

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Data source

Reference

Title:

VEGA version 1.1.3

Year:

2016

Bibliographic source:

Guide to Skin Sensitisation Model version 2.1.6

Materials and methods

Test guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Full reference and details of the used formulas can be found in:
Chaudhry, Q., Piclin, N., Cotterill, J., Pintore, M., Price, N. R., Chrétien, J. R. and Roncaglioni, A. (2010). Global QSAR models of skin sensitisers for regulatory purposes., Chem Cent J 4 Suppl 1, S5.

Test material

Test material information

Constituent 1

Reference substance name:

Osalmid

EC Number:

208-385-9

EC Name:

Osalmid

Cas Number:

526-18-1

Molecular formula:

C13H11NO3

IUPAC Name:

2-hydroxy-N-(4-hydroxyphenyl)benzamide

Test material form:

solid: particulate/powder

Remarks:

White or off-white crystalline powder

Specific details on test material used for the study:

SMILES : O=C(Nc1ccc(O)cc1)c2ccccc2(O)

Results and discussion

In vivo (LLNA)

Results

Key result

Parameter:

other: Similar molecules with known experimental value

Remarks:

Similarity index

Value:

ca. 0.813

Remarks on result:

other:

Remarks:

Prediction is NON-Sensitizer, but the result may be not reliable

Any other information on results incl. tables

Prediction is NON-Sensitizer, but the result may be not reliable. A check of the information given in the following section should be done, paying particular attention to the following issues: - similar molecules found in the training set have experimental values that disagree with the predicted value.

Applicant's summary and conclusion

Interpretation of results:

other: Prediction is NON-Sensitizer

Conclusions:

Prediction is NON-Sensitizer, but the result may be not reliable. A check of the information given in the following section should be done, paying particular attention to the following issues:
- similar molecules found in the training set have experimental values that disagree with the predicted value