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Diss Factsheets
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EC number: 941-805-5 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation
- Remarks:
- other: in silico predictions
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Report date:
- 2015
Materials and methods
- Principles of method if other than guideline:
- Estimated by employing Toxtree decision rule system and Vega QSAR.
- GLP compliance:
- no
Test material
- Reference substance name:
- Reaction mass of (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetamide and (2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetamide
- EC Number:
- 941-805-5
- Molecular formula:
- C13H18N2O
- IUPAC Name:
- Reaction mass of (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetamide and (2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetamide
Constituent 1
Results and discussion
Any other information on results incl. tables
Toxtree predicts the skin sensitization according to decision rules based on the identification of Structural Alerts (SA) for skin sensitizationas defined by Enoch SJ et al. (Enoch SJ, Madden JC, Cronin MT, Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach, SAR QSAR Environ Res. 2008; 19(5-6):555-78).As one or more SAs embedded in a molecular structure are recognised, the system flags the potential skin sensitization activity of the chemical. The methodology used to capture this information is based on series of SMARTS (Smiles ARbitary Target Specification) patterns (www.daylight.com) defining the rules. Thus, chemicals which contain a given reactive fragment are then assigned to the reactivity domain that the fragment belongs to. It is important to realize that a chemical may be assigned to one of the electrophilic reactivity domains even if it is a non-sensitizer. The SMARTS rules aim to identify potential electrophilic fragments and therefore identify a potential hazard associated with a compound. However, the best approach is to firstly classify the chemicals into potential reactivity domains and then perform further analysis within the domains in order to be able to predict skin sensitization. Toxtreepredicted the targetc-racemateas not skin sensitizers, since it did not identify any skin sensitization reactivity domain alert. A detailed assessment of the reliability of the prediction is not provided.
Vega model predicts skin sensitization by an Adaptive Fuzzy Partition (AFP) model, which produces as output two values 1 (positive) and O (negative) that represent the belonging degree respectively to the sensitizer and non-sensitizer classes. The compound is assigned to the class having this degree value higher than 0.5.The applicability domain of the predictions is assessed using an Applicability Domain Index (ADI) that has values from 0 (worst case) to 1 (best case).An ADI value greater than 0.9 means that the predicted substance is into the applicability domain of the model; ADI value lower than 0.7 means that the predicted substance is out of the applicability domain of the model, while an ADI value between 0.7 and 0.9, means that the predicted substance could be out of the Applicability Domain of the model.Vega predicted the targetc-racemateas skin sensitizers. However,the prediction is not reliable (ADI = 0.62) due to the following issues: only moderately similar compounds with known experimental value in the training set have been found and some atom centered fragments of the compound have not been found in the compounds of the training set or are rare fragments.
Toxtree prediction | Vega prediction | Consensus |
NOT SKIN SENSITIZER |
SENSITIZER Not reliable |
NOT SKIN SENSITIZER - |
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated information
- Conclusions:
- The skin sensitization of the target c-racemate was predicted employing two different in silico approaches: the QSAR statistical model as provided by Vega and the decision rule system provided by Toxtree. The two predictors were employed in order to apply a consensus approach to enhance the reliability of the prediction. In the consensus assessment only reliable predictions are to be taken into account. In the case of the target c-racemate, Vega prediction resulted to be not reliable, while Toxtree did not identify any skin sensitization reactivity domain alert, concluding that the target c-racemate is NOT SKIN SENSITIZER.
A detailed assessment of the reliability of the consensus prediction is not provided.
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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