2,5-Furandione, dihydro-, mono-C20-24-2-alkenyl derivs.

Skin irritation / corrosion

Administrative data

Endpoint:

skin irritation / corrosion, 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 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: Skin 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

Test material information

Constituent 1

Reference substance name:

(3-Icos-2-enyl)-dihydro-furan-2,5-dion

Molecular formula:

C24H42O3

IUPAC Name:

(3-Icos-2-enyl)-dihydro-furan-2,5-dion

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

In vitro

Results

Irritation / corrosion parameter:

other:

Remarks on result:

positive indication of irritation

Remarks:

Irritation (of the skin) in mammal is PLAUSIBLE  Alert matched: 210 Acid anhydride

In vivo

Irritant / corrosive response data:

Irritating

Any other information on results incl. tables

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