Registration Dossier
Registration Dossier
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EC number: 285-331-0 | CAS number: 85068-72-0
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR model
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 14 May 2018
- 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:
Nexus v2.2.1
2. MODEL:
Derek Nexus v6.0.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
CNP(=O)(N1CC1C)N2CC2C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL:
See attached QMRF
5. APPLICABILITY DOMAIN:
See attached prediction report
6. ADEQUACY OF THE RESULT:
See attached prediction report
Data source
Referenceopen allclose all
- Reference Type:
- publication
- Title:
- Computer prediction of possible toxic action from chemical structure; The DEREK system.
- Author:
- Sanderson DM & Earnshaw C
- Year:
- 1 991
- Bibliographic source:
- Human and Experimental Toxicology 10, 261
- Reference Type:
- publication
- Title:
- Using argumentation for absolute reasoning about the potential toxicity of chemicals.
- Author:
- Judson PN, Marchant CA & Vessey JD
- Year:
- 2 003
- Bibliographic source:
- Journal of Chemical Information and Computer Sciences 43, 1364-1370
- Reference Type:
- publication
- Title:
- In silico tools for sharing data and knowledge on toxicity and metabolism: Derek for Windows, Meteor, and Vitic.
- Author:
- Marchant CA, Briggs KA & Long A
- Year:
- 2 003
- Bibliographic source:
- Toxicology Mechanisms and Methods 18, 177–187
- Reference Type:
- publication
- Title:
- Assessing confidence in predictions made by knowledge-based systems.
- Author:
- Judson PN, Stalford SA & Vessey J.
- Year:
- 2 013
- Bibliographic source:
- Toxicology Research 2, 70-79
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Derek Nexus is a proprietary, rule-based expert system for the prediction of toxicity. Its knowledge base is composed of alerts, examples and reasoning rules which may each contribute to the predictions made by the system. Each alert in Derek describes a chemical substructure believed to be responsible for inducing a specific toxicological outcome (often referred to as a toxicophore). Alerts are derived by experts, using toxicological data and information regarding the biological mechanism of action. Where relevant, metabolism data may be incorporated into an alert, enabling the prediction of compounds which are not directly toxicity but are metabolised to an active species. The derivation of each alert is described in the alert comments along with supporting references and example compounds where possible. By reporting this information to the user, Derek provides highly transparent predictions. The use of structural alerts for the prediction of toxicity is both widely understood and the subject of many publications. Derek Nexus makes predictions for and against toxicity through reasoning. For the endpoint of skin sensitisation, predictions for toxicity decrease in confidence in the following order: certain> probable>plausible>equivocal. Predictions against toxicity increase in confidence in the following order: doubted
- GLP compliance:
- no
Test material
- Reference substance name:
- N-methyl-P,P-bis(2-methylaziridin-1-yl)phosphinamide
- EC Number:
- 285-331-0
- EC Name:
- N-methyl-P,P-bis(2-methylaziridin-1-yl)phosphinamide
- Cas Number:
- 85068-72-0
- Molecular formula:
- C7H16N3OP
- IUPAC Name:
- [bis(2-methylaziridin-1-yl)phosphoroso](methyl)amine
Constituent 1
- Specific details on test material used for the study:
- not applicable
Results and discussion
In vitro / in chemico
Results
- Key result
- Remarks on result:
- positive indication of skin sensitisation
- Other effects / acceptance of results:
- Reasoning summary:
Prediction strength: PLAUSIBLE
Alert matched: 856 Aziridine
Please refer to the attached prediction report for further details about this alert.
Applicant's summary and conclusion
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- The registered substance is predicted as skin sensitiser using Derek Nexus v6.0.1.
The prediction is based on the triggered structured alert for aziridine.
The prediction strength is plausible. - Executive summary:
Based on the prediction derived using Derek Nexus v6.0.1, the registered substance is predicted as skin sensitiser with a prediction strength as Plausible. This substance triggered a skin sensitisation alert for aziridine.
Based on this prediction, the substance should be classified as skin sensitiser category 1 (H317) according to regulation (EC) No 1272 -2008 and GHS.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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