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EC number: 201-741-4 | CAS number: 87-39-8
Endpoint summary
Administrative data
Description of key information
Skin sensitisation of the target substance 5-hydroxyiminobarbituric acid were predicted using four QSAR applications, the OECD Toolbox, VEGA, the Danish QSAR database, and Toxtree.
The OECD Toolbox predicted the test substance not to be a skin sensitizer. However, the other three QSAR models indicated that the test substance may have sensitizing properties. Due to the lack of consistency among the QSARS models further in vitro tests for skin sensitisation will be conducted (OECD 442C, D, E) after the results from the follow up skin irritaion studies are completed. In case of corrosion skin sensitization study will not be required.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation, other
- Remarks:
- Prediction of in vivo skin sensitisation
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- Danish QSAR database is a software application to identify and fill (eco)toxicology data gaps for chemical hazard assessment. http://qsar.food.dtu.dk/
- Guideline:
- other: REACH Guidande on QSARs R6.
- Specific details on test material used for the study:
- SMILES: C1(=O)C(=NO)C(=O)NC(=O)N1
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- Test substance is predicted to be a skin sensitizer based on the SciQSAR model in the Danish QSAR database.
- Executive summary:
The Danish QSAR database was used for prediction of skin sensitisation. The Danish QSAR database predicted the target substance to be a skin sensitiser by the SciQSAR model, while the substance was not in the applicability domain for the two other models used (Case ultra and Leadscope).
- Endpoint:
- skin sensitisation, other
- Remarks:
- Prediction of in vivo skin sensitisation
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- OECD Toolbox Version 4.1. The toolbox is a software application to identify and fill (eco)toxicoligy data gaps for chemical hazard assesment. The toolbox is developed in cooperation with OECD and ECHA. Reference see www.qsartoolbox.org
- Guideline:
- other: REACH Guidande on QSARs R6. Read-across using OECD Toolbox version 4.1.
- Specific details on test material used for the study:
- SMILES: ON=C1C(=O)NC(=O)NC1=O
- Remarks on result:
- other: QSAR prediction result
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- Test substance is not a skin sensitizer based on OECD-toolbox prediction and read-across
- Executive summary:
The OECD Toolbox version 4.1. was used for prediction and read-across. Only the result in the applicability domain was accepted and the target substance 5-hydroxyiminobarbituric acid was predicted negative for skin sensitisation.
- Endpoint:
- skin sensitisation: in vivo (LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- VEGA QSAR classification model for Skin sensitization based on a Adaptive Fuzzy Partion. The model extends
the original CAESAR Skin model 1.0. The original model was developed inside the CAESAR Project (http://www.caesar-project.eu/). - Guideline:
- other: REACH Guidande on QSARs R6.
- Specific details on test material used for the study:
- SMILES: O=C1NC(=O)C(=NO)C(=O)N1
- Remarks on result:
- other: QSAR prediction result
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- Test substance was predicted to be a skin sensitizer using VEGA QSAR. However,the reliability was low as the result was outsite applicability domain.
- Executive summary:
VEGA QSAR,Skin Sensitization model (CAESAR) 2.1.6 was used for prediction of skin sensitisation and read-across were performed from related substances. The prediction for the target substance 5 -hydroxyiminobarbituric acid was predicted to be a skin sensitiser, however the reliability was low as the result was outsite applicability domain.
- Endpoint:
- skin sensitisation: in chemico
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- Toxtree-3.1.0 is a open source application able to estimate toxic hazard by applying a decision tree approach. For reference see http://toxtree.sourceforge.net/
- Guideline:
- other: REACH Guidande on QSARs R6.
- Specific details on test material used for the study:
- SMILES: ON=C1C(=O)NC(=O)NC1=O
- Remarks on result:
- other: QSAR prediction
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- Test substance is predicted to have structural alerts for skin sensitizer based on a Toxtree prediction.
- Executive summary:
Toxtree-3.1.0 was used for prediction of structural alerts for skin sensitisation for the target substance 5 -hydroxyiminobarbituric acid (SMILES: ON=C1C(=O)NC(=O)NC1=O). At least one alert for skin sensitisation was identified, acyl transfer agent. Hence, 5 -hydroxyiminobarbituric acid is predicted to have functional groups that are able to cause skin sensitisation.
Referenceopen allclose all
The Danish QSAR database was used for prediction of skin sensitisation. The Danish QSAR database predicted the target substance to be a skin sensitiser by the SciQSAR model, while the substance was not in the applicability domain for the two other models used (Case ultra and Leadscope).
The OECD Toolbox V.4.1. made read-across from 1,3-Dimethyl-4-aminouracil CAS 6642-31-5, 5,5'-(1H-isoindole-1,3(2H)-diylidene)dibarbituric acid CAS 36888-99-0, Succinimide CAS 123-56-8, tetrahydrocyclopenta[c]pyrrole-1,3(2H,3aH)-dione CAS 5763-44-0, and Caffeine CAS 58-08-2 all of which were not considered as skin senstisers and predicted 5-hydroxyiminobarbituric acid to be negative for skin sensitisation.
VEGA QSAR,Skin Sensitization model (CAESAR) 2.1.6was used for prediction of skin sensitisation and read-across were performed from related substances. The prediction for the target substance 5 -hydroxyiminobarbituric acid was predicted to be a skin sensitiser, however the reliability was low, the result were outsite applicability domain
Toxtree-3.1.0 was used for prediction of structural alerts for skin sensitisation for the target substance 5 -hydroxyiminobarbituric acid (SMILES: ON=C1C(=O)NC(=O)NC1=O). At least one alert for skin sensitisation was identified, acyl transfer agent. Hence, 5 -hydroxyiminobarbituric acid is predicted to have functional groups that are able to cause skin sensitisation..
Endpoint conclusion
- Endpoint conclusion:
- no study available (further information necessary)
- Additional information:
The OECD Toolbox version 4.1. was used for prediction and read-across. Only the result in the applicability domain was accepted and the target substance 5-hydroxyiminobarbituric acid was predicted negative for skin sensitisation.
The Danish QSAR database was used for prediction of skin sensitisation. The Danish QSAR database predicted the target substance to be a skin sensitiser by the SciQSAR model, while the substance was not in the applicability domain for the two other models used (Case ultra and Leadscope).
VEGA QSAR,Skin Sensitization model (CAESAR) 2.1.6was used for prediction of skin sensitisation and read-across were performed from related substances. The prediction for the target substance 5 -hydroxyiminobarbituric acid was predicted to be a skin sensitiser, however the reliability was low as the result was outsite applicability domain.
Toxtree-3.1.0 was used for prediction of structural alerts for skin sensitisation for the target substance 5 -hydroxyiminobarbituric acid (SMILES: ON=C1C(=O)NC(=O)NC1=O). At least one alert for skin sensitisation was identified, acyl transfer agent. Hence, 5 -hydroxyiminobarbituric acid is predicted to have functional groups that are able to cause skin sensitisation.
see read-across summary attached in section 13.2
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
The predictions can not be used for classification due to lack of consistency of the predictions. Further in vitro tests are in progress (at least two tests out of the following three: OECD TG 442 C,D,E)
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