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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
Study period:
January 2018
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 adequate and reliable documentation / justification
Justification for type of information:
please refer to 'Attached justification'

Data source

Reference
Reference Type:
other: QSAR model
Title:
Unnamed
Year:
2010

Materials and methods

Test guidelineopen allclose all
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 429 (Skin Sensitisation: Local Lymph Node Assay)
Guideline:
other: ECHA Guidanc R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Vega v1.1.4
- Model(s) used: Skin sensitization model CAESAR v2.1.6
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: crystalline

Results and discussion

In vivo (LLNA)

Results
Key result
Remarks on result:
positive indication of skin sensitisation based on QSAR/QSPR prediction

Any other information on results incl. tables

Prediction is Sensitizer. The result appears reliable due to calculated index values:

The predicted compound is into the Applicability Domain of the model (AD index = 0.931). Strongly similar compounds with known experimental value in the training set have been found (Similarity index = 0.867). Accuracy of prediction for similar molecules found in the training set is good (Accuracy index = 1). Similar molecules found in the training set have experimental values that agree with the predicted value (Concordance index = 1). Descriptors for this compound have values inside the descriptor range of the compounds of the training set (Descriptors range check = True). All atom centered fragment of the compound have been found in the compounds of the training set (ACF index = 1).

The prediction relies on 6 similar compounds (each with concordant experimental and predicted values) in the test and training data sets of the model: Creosol (CAS No 93-51 -6), anethole (CAS No 104-46-1), 1-naphthole (CAS No 90-15-3), 1-methoxy-4 -(2-propenyl)benzene (CAS No 140 -67-0), hydratropic acid (93-53-8), and benzaldehyde (CAS No 100 -52 -7).

Applicant's summary and conclusion

Conclusions:
2,5-Xylenol is predicted by the CAESAR QSAR model for skin sensitization (v.2.1.6) to be a skin sensitiser. The result is considered to be reliable.
Executive summary:

2,5-Xylenol is predicted by the CAESAR QSAR model for skin sensitisation (v.2.1.6) to be a skin sensitiser. The model is implemented inside the VEGA platform and provides a qualitative prediction of skin sensitisation in the mouse Local Lymph Node Assay (LLNA).

The prediction relies on 6 similar compounds (each with concordant experimental and predicted values) in the test and training data sets: Creosol (CAS No 93-51 -6), anethole (CAS No 104-46-1), 1-naphthole (CAS No 90-15-3), 1-methoxy-4 -(2-propenyl)benzene (CAS No 140 -67-0), hydratropic acid (93-53-8), and benzaldehyde (CAS No 100 -52 -7).

The result appears reliable due to calculated index values: The predicted compound is into the Applicability Domain of the model (AD index = 0.931). Strongly similar compounds with known experimental value in the training set have been found (Similarity index = 0.867). Accuracy of prediction for similar molecules found in the training set is good (Accuracy index = 1). Similar molecules found in the training set have experimental values that agree with the predicted value (Concordance index = 1). Descriptors for this compound have values inside the descriptor range of the compounds of the training set (Descriptors range check = True). All atom centered fragment of the compound have been found in the compounds of the training set (ACF index = 1).