Registration Dossier

Administrative data

Description of key information

Skin sensitisation: sensitizer ((Q)SAR prediction)

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records
Reference
Endpoint:
skin sensitisation, other
Remarks:
(Q)SAR
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017-01-23 to 2017-01-23
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
DEREK Nexus v.4.0.5
2. MODEL (incl. version number)
DEREK Nexus (v.4.0.5) Skin sensitisation
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Skin sensitisation
- Unambiguous algorithm: Expert derived structural alerts for sensitisation (2D SARs), physicochemical properties and associated reasoning. Following alert evaluation,
- Defined domain of applicability: The scopes of the structure-activity relationships describing the sensitisation endpoint are defined by the developer to be the applicability domain for the model. Therefore, if a chemical activates an alert describing a structure-activity for sensitisation it can be considered to be within the applicability domain.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The software reports the number of positive and negative compounds from the validation data sets that activate each alert and calculates positive predictivity using this data.
- Mechanistic interpretation:All alerts describing structure-activity relationships for the sensitisation endpoint have a mechanistic basis wherever possible. Mechanistic information is detailed in the comments associated with an alert and can include information on both the mechanism of action and biological target

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The scopes of the structure-activity relationships describing the sensitisation endpoint are defined by the developer to be the applicability domain for the model. Therefore, if a chemical activates an alert describing a structure-activity for sensitisation it can be considered to be within the applicability domain. Alert for sensitisation is identified. Therefore, the substance falls within the applicability domain of the model.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The substance is predicted to be sensitizer. This information is sufficient to fit the purpose of classification and labelling.
Reference:
Composition 1
Guideline:
other: REACH Guidance on QSARs R.6
Test material information:
Composition 1
Specific details on test material used for the study:
CCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
Key result
Parameter:
other:
Run / experiment:
Positive
Remarks on result:
positive indication of skin sensitisation
Remarks:
Skin sensitisation in mammal is PLAUSIBLE, Alert matched: 405 Cyclic acid anhydride, azlactone or analogue

Skin sensitisation in mammal is PLAUSIBLE

 Alert matched: 405 Cyclic acid anhydride, azlactone or analogue

Interpretation of results:
Category 1 (skin sensitising) based on GHS criteria
Conclusions:
The substance is predicted to be skin sensitizer by Derek Nexus.
Executive summary:

The skin sensitisation potential is predicted by Derek Nexus. A structure alert of "Cyclic acid anhydride, azlactone or analogue" for sensitisation is identified. The likelihood for skin sensitisation in rodents and humans is plausible. Based hereupon, the substance is considered as skin sensitizer.

Endpoint conclusion
Endpoint conclusion:
adverse effect observed (sensitising)

Justification for classification or non-classification

Based on the available data the subatance is classified as Category 1 for skin sensitisation, according to the criteria laid down in the EU Dangerous Substances Directive (67/548/EEC) and in the EU Classification Labelling and Packaging Regulation (1272/2008/EC).