Registration Dossier

Administrative data

Endpoint:
skin sensitisation, other
Remarks:
QSAR
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
QSAR dyes R&C version 5.2 on 10-11-17

2. MODEL (incl. version number)
QSAR skin sensitization (v. 2.0)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
EC No.: 267-090-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Skin senitisation
- Unambiguous algorithm: The developed model is based on locàl similàrity based on à set of molecular descriptors
- Defined domain of applicability: A model report is provided informing about the limitations of eàch prediction in its structural domain and response space.
- Appropriate measures of goodness-of-fit and robustness and predictivity: Procedures to understand if the model is able to reliàbly predict skin sensitization for external test samples were properly applied.
- Mechanistic interpretation: see attachment

5. APPLICABILITY DOMAIN
see attachment Skin Sensitzation QSAR Model

6. ADEQUACY OF THE RESULT
see attachment Sensitisation QSAR 267-090-3 - Acid Red 337

Data source

Reference
Reference Type:
other: QSAR Report
Title:
Unnamed
Year:
2017

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: Practical guide How to use and report (Q)SARs
Principles of method if other than guideline:
SKIN SENSITIZATION QSAR MODEL
REPORT N. 08 – 29/04/2016
Project: Study of potential toxicity of dyes by read-across approach and QSAR modelling
Developed by:
Milano Chemometrics and QSAR Research Group, Dept. Earth and Environmental Sciences, University Milano-Bicocca, Italy

GLP compliance:
no
Justification for non-LLNA method:
QSAR prediction

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder

Results and discussion

In vitro / in chemico

Results
Remarks on result:
no indication of skin sensitisation
Other effects / acceptance of results:
QSAR skin sensitization (v. 2.0)
Applicability domain: in applicability domain
QSAR prediction: not sensitizing
Reliability score: 0.43
Number of similar structures: 8
Average similarity to nearest structures: 0.63
Occurrence frequency Positive: 0.38
Occurrence frequency Negative: 0.62
Skin sensitization alerts: none

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
QSAR prediction: not sensitizing
Executive summary:

QSAR skin sensitization (v. 2.0)

Applicability domain: in applicability domain

QSAR prediction: not sensitizing

Reliability score: 0.43

Number of similar structures: 8

Average similarity to nearest structures: 0.63

Occurrence frequency Positive: 0.38

Occurrence frequency Negative: 0.62

Skin sensitization alerts: none