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EC number: 205-863-9 | CAS number: 156-83-2
- 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
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- genetic toxicity in vitro
- Remarks:
- Type of genotoxicity: gene mutation
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- November 2015
- Reliability:
- 3 (not reliable)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Referenceopen allclose all
- Reference Type:
- other: QMRF
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
- Reference Type:
- other: QPRF
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guideline
- Guideline:
- other: guideline REACH guidance on QSARs R.6, May/July 2008
- Principles of method if other than guideline:
- Model or submodel name: ACD/Percepta: Impurity Profiling - Microbial in vitro Salmonella composite.
Model version: ACD labs/Percepta (2015 Release). - Type of assay:
- other: (Q)SAR prediction
Test material
- Reference substance name:
- 4-chloro-2,6-diaminopyrimidine
- EC Number:
- 205-863-9
- EC Name:
- 4-chloro-2,6-diaminopyrimidine
- Cas Number:
- 156-83-2
- Molecular formula:
- C4H5ClN4
- IUPAC Name:
- 6-chloropyrimidine-2,4-diamine
- Details on test material:
- SMILES: Clc1cc(N)nc(N)n1
InChI: InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)
Constituent 1
Results and discussion
Any other information on results incl. tables
Predicted value (model result): Positive Prediction Probability = 0.13; Negative.
Endpoint: Mutagenicity - microbial in vitro Salmonella
Dependent variable: Mutagenicity as microbial in vitro Salmonella (composite) gene mutation assay (Ames test) is modelled for study calls, where the positive calls are trained as binary 1 and negative calls as binary 0. The output of the probabilistic QSAR model consists of: the probability that a compound will result in a positive test in this mutagenicity assay (“p-value”); an indication of whether the compound belongs to the model applicability domain according to the calculated RI value; and a “positive” or “negative” call if the compound can be reliably classified on the basis of p and RI values (“Undefined” otherwise).
Model or submodel name: ACD/Percepta: Impurity Profiling - Microbial in vitro Salmonella composite.
Model version: ACD labs/Percepta (2015 Release).
Domains: ACD/Percepta provides an estimation of the reliability of the prediction, by a reliability index (RI). This index provides values in a range from 0 to 1 and gives an evaluation of whether a submitted compound falls within the model applicability domain. In particular: RI < 0.3 (Not Reliable), RI in range 0.3-0.5 (Borderline Reliability), RI in range 0.5-0.75 (Moderate Reliability), RI >= 0.75 (High Reliability). Estimation of the RI takes into account the following two aspects: similarity of the tested compound to the training set and the consistency of experimental values for similar compounds. In this case the prediction is considered as moderate reliable since RI is equal to 0.74.
i. descriptor domain: not applicable.
ii. structural fragment domain: not applicable.
iii. mechanism domain: one structural alert for genotoxicity, namely the aromatic amine alert, was identified. Aromatic amines exhibit genotoxic activity after metabolic transformation to hydroxylamines.
The z-score associated to this alert is equal to 12.74, meaning that the presence of the alert leads to a statistically significant increase in proportion of compounds with a positive test result. However, analysing the five mostly similar compounds from the training set possessing this alert it was noted that they exhibit moderate to high similarity with respect to the target, but not consistent experimental Ames test results (three negative and two positive). Thus, the positive expert-rule based prediction provided by this alert was assessed as borderline reliable for the target 6-chloropyrimidine-2,4-diamine.
iv. metabolic domain, if relevant: not applicable.
Considerations on structural analogues: The five mostly similar compounds from the training set exhibit moderate to high similarity with respect to 6-chloropyrimidine-2,4-diamine (similarity index ranging from 0.81 to 0.97), meaning that the target compound is well represented in the training set of the model, and experimental negative Ames test results (except for acenaphtho(1,2 -d)pyrimidin-8,10-diamine, which is positive). This information supports the reliable negative prediction obtained by the probabilistic QSAR model.
The uncertainty of the prediction is evaluated by ACD/Percepta by means of the reliability index (RI). This index provides values in a range from 0 to 1 and gives an evaluation of whether a submitted compound falls within the model applicability domain. In particular: RI < 0.3 (Not Reliable), RI in range 0.3-0.5 (Borderline Reliability), RI in range 0.5-0.75 (Moderate Reliability), RI >= 0.75 (High Reliability).
Estimation of the RI takes into account the following two aspects: similarity of the tested compound to the training set and the consistency of experimental values for similar compounds. In this case the statistical-based prediction is considered as moderate reliable since RI is equal to 0.74. However, the identification of the aromatic amine alert decreased the reliability of the negative prediction provided by the statistical-based approach, leading to a negative prediction of borderline reliability.
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
negative
6-chloropyrimidine-2,4-diamine is predicted negative for microbial in vitro Salmonella gene mutation assay and the prediction is borderline reliable. - Executive summary:
Regulatory purpose: This study was designed to generate estimated in silico (nontesting) mutagenicity data, as microbial in vitro Salmonella, for 6-chloropyrimidine-2,4-diamine to be used in the regulatory framework of REACH. ACD/Percepta predicted 6-chloropyrimidine-2,4-diamine as negative for microbial in vitro Salmonella Assay. The prediction is considered borderline reliable
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