Registration Dossier

Administrative data

Endpoint:
eye irritation, 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) Eye irritation
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: Eye irritation
- Unambiguous algorithm: Expert derived structural alerts for irritation (2D SARs), physicochemical properties and associated reasoning. Following alert evaluation,
- Defined domain of applicability: The scopes of the structure-activity relationships describing the irritation 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 irritation 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 irritation 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 irritation 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 irritation it can be considered to be within the applicability domain. Alert for irritation 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 irritating. This information is insufficient to fit the purpose of classification and labelling.

Data source

Reference
Reference Type:
other: (Q)SAR Prediction Report
Title:
Unnamed
Year:
2017
Report Date:
2017

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs R.6

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
not specified
Specific details on test material used for the study:
CCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O

Results and discussion

Results of ex vivo / in vitro study
Irritation parameter:
other:
Remarks on result:
positive indication of irritation
Remarks:
Irritation (of the eye) in mammal is PLAUSIBLE Alert matched: 210 Acid anhydride
Irritant / corrosive response data:
Irritating

Any other information on results incl. tables

Irritation (of the eye) in mammal is PLAUSIBLE

 Alert matched: 210 Acid anhydride

Applicant's summary and conclusion

Interpretation of results:
study cannot be used for classification
Conclusions:
The substance is predicted to be irritating by Derek Nexus.
Executive summary:

The eye irritation potential is predicted by Derek Nexus. A structure alert of " Acid anhydride" for irritation is identified. The likelihood for eye irritation in rodents and humans is plausible. Based hereupon, the substance is considered as irritating.