Octadeca-dienoic acid (3-dimethylamino-propyl)-amide

Skin irritation / corrosion

Administrative data

Endpoint:

skin irritation / corrosion, other

Remarks:

(Q)SAR Prediction Report

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2017-04-20 to 2017-04-20

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
OECD QSAR Toolbox 3.4.0.17

2. MODEL (incl. version number)
Version 3.8.8/3.1.2

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C

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:
Human Health Hazards- Skin irritation/corrosion; rabbit
- Unambiguous algorithm:
Nearest neighbor method (takes average value from 5 nearest Neighbours compared to descriptor(s)); read across from category members
- Defined domain of applicability:
The target chemical falls within applicability domain (see point 4.3. of prediction report attached). The data used for calculating the current prediction is taken from 33 experimental values selected from the following database: ECHA CHEM

- Appropriate measures of goodness-of-fit and robustness and predictivity:
Enpoint descriptor: log Kow of target chemical is 6.92
Category members:
The target chemical should have a value of log Kow which is >= 6.24
The target chemical should have a value of log Kow which is <= 8.39

- Uncertainty of the prediction:
The prediction is based on 8 neighbours' values, 4 of them equal to prediction.
Prediction confidence is measured by the p-value = 2.66E-09 (very strong confidence)

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The target chemical falls within applicability domain (see point 4.3. of prediction report attached)
- Descriptor domain: log Kow

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The predictions are valuable information for the purpose of classification and labelling

Data source

Reference

Reference Type:

other: (Q)SAR Toolbox

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:

Octadeca-dienoic acid (3-dimethylamino-propyl)-amide

Molecular formula:

C23H44N2O

IUPAC Name:

Octadeca-dienoic acid (3-dimethylamino-propyl)-amide

Test material form:

liquid: viscous

Specific details on test material used for the study:

Smile code: CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C

Results and discussion

In vivo

Results

Irritation parameter:

other: QSAR Prediction

Remarks on result:

positive indication of irritation

Remarks:

QSAR prediction of skin irritation based on read across

Applicant's summary and conclusion

Interpretation of results:

Category 2 (irritant) based on GHS criteria

Executive summary:

The skin irritation/corrosion properties of the testsubstance is predicted using QSAR Toolbox. The SMILE code used is CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C.

Based on this read across approach the test substance is predicted to be skin irritating.