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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:
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:
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.: 278-137-2

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 278-137-2 - Acid Red 279

Data source

Reference
Reference Type:
other: QSAR Report
Title:
Unnamed
Year:
2018

Materials and methods

Test guideline
Qualifier:
according to guideline
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

Constituent 1
Chemical structure
Reference substance name:
Sodium bis[4-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-3-hydroxy-N,N-dimethylbenzene-1-sulphonamidato(2-)]chromate(1-)
EC Number:
278-137-2
EC Name:
Sodium bis[4-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-3-hydroxy-N,N-dimethylbenzene-1-sulphonamidato(2-)]chromate(1-)
Cas Number:
75214-69-6
Molecular formula:
C36H34CrN10NaO8S2
IUPAC Name:
hydroxylamine
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: 0.41
Number of similar structures: 2
Average similarity to nearest structures: 0.76
Occurrence frequency Positive: 0.48
Occurrence frequency Negative: 0.52
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: 0.41

Number of similar structures: 2

Average similarity to nearest structures: 0.76

Occurrence frequency Positive: 0.48

Occurrence frequency Negative: 0.52

Skin sensitization alerts: none

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