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EC number: 609-737-8 | CAS number: 3967-32-6
- 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
Carcinogenicity
Administrative data
- Endpoint:
- carcinogenicity
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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:
- 2014
Materials and methods
- Principles of method if other than guideline:
- Carcinogenicity on rat (male, female and composite) was estimated by using two predictors: Leadscope
Model Applier and ACD/Percepta. - GLP compliance:
- no
Test material
- Reference substance name:
- 2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ol
- EC Number:
- 609-737-8
- Cas Number:
- 3967-32-6
- Molecular formula:
- C21H23NO
- IUPAC Name:
- 2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ol
Constituent 1
Test animals
- Species:
- rat
- Sex:
- male/female
Results and discussion
Any other information on results incl. tables
Model | Leadscope | ACD/Percepta | Consensus prediction |
Rat male | NEGATIVELittle reliable | - | NEGATIVELittle reliable |
Rat female | NEGATIVELittle reliable | - | NEGATIVELittle reliable |
Rat composite | NEGATIVELittle reliable | - | NEGATIVELittle reliable |
Leadscope Model Applier
Model | Leadscope | LeadscopePositivePrediction probability | Model FeaturesCount | 30% Sim. Training Neighbors Count |
Rat male | NEGATIVELittle reliable | 0.49 | 6 | 3 |
Rat female | NEGATIVELittle reliable | 0.19 | 11 | 3 |
Rat composite | NEGATIVELittle reliable | 0.21 | 8 | 3 |
Model Features Count. Parameter used to verify that the target compound, i.e. 5-(1-methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol, contains a significant number of features that are present in the prediction model. The structural features used to make the prediction provide information on the reliability of the prediction: a prediction provided by a low number of features means that the model is not able to fully describe the test compound, while a prediction supported by a high number of features reveals that the test compound is well described by the model. Since 6, 11 and 8 features were found for carcinogenicity on rat male, female and composite, respectively, it was concluded that 5-(1-methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol is well represented by the models.
30% Similarity Training Neighbours Count. Number of compounds structurally similar to the target, i.e. 5-(1-methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol, in the model's training set of compounds. Another way to assess the reliability of the prediction is looking at the analogues, i.e. the compounds structurally similar to the target in the model's training set of compounds. While this information does not take part to the prediction, it provides the user a complementary means to see how similar compounds were predicted and what the experimental values of similar compounds are. Look at analogues is also an initial, less-sophisticated easy way to understand estimate of toxicity.
Three compounds were identified in the training set off the three models as analogues to the test substance characterized by little similarity with respect to the target 5-(1-methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol. Therefore, the prediction was considered of little reliability.
ACD/Percepta did not provide any prediction for the target 5-(1-methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol since it resulted to be out of the applicability domain of the models.
Applicant's summary and conclusion
- Conclusions:
- Carcinogenicity on rat male, female and composite of the target was estimated by using two predictors:
Leadscope Model Applier and ACD/Percepta. 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 cases of the carcinogenicity on rat male and female, the target 5-(1-methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol resulted to be out of the applicability domain of ACD/Percepta.
Leadscope predictor concluded that the target 5-(1-methylpiperidin-4-yl)-5Hdibenzo[a,d][7]annulen-5-ol is NEGATIVE for carcinogenicity on rat male and female, although the predictions are of little reliability.
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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