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Description of key information

Based on a QSAR Toolbox prediction the test substance is predicted to be irritant to the skin.

Based on a QSAR Toolbox prediction the test substance is predicted to cause severe effects on the eye.

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records
Reference
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
Guideline:
other: REACH Guidance on QSARs R.6
Specific details on test material used for the study:
Smile code: CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C
Irritation parameter:
other: QSAR Prediction
Remarks on result:
positive indication of irritation
Remarks:
QSAR prediction of skin irritation based on read across
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.

Endpoint conclusion
Endpoint conclusion:
adverse effect observed (irritating)

Eye irritation

Link to relevant study records
Reference
Endpoint:
eye irritation, other
Remarks:
QSAR Prediction
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- Eye irritation; 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 10 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 >= 5.44
The target chemical should have a value of log Kow which is <= 9.1

- Uncertainty of the prediction:
The prediction is based on 7 neighbours' values, 6 of them equal to prediction.
Prediction confidence is measured by the p-value = 6.40E-16 (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
Guideline:
other: REACH Guidance on QSARs R.6
Specific details on test material used for the study:
smile code: CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C
Irritation parameter:
other: QSAR prediction
Remarks on result:
positive indication of irritation
Remarks:
QSAR prediction of eye irritation based on read across
Interpretation of results:
Category 1 (irreversible effects on the eye) based on GHS criteria
Executive summary:

The eye irritating property of the test substance 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 cause irreversible effects on the eye.

Additional information

Justification for classification or non-classification

Based on a QSAR Toolbox prediction the test substance is predicted to be irritant to the skin.

Based on a QSAR Toolbox prediction the test substance is predicted to cause severe effects on the eye.