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EC number: 609-076-5 | CAS number: 35139-67-4
- 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:
- read-across from supporting substance (structural analogue or surrogate)
- Remarks:
- Other: read across from a Qsar prediction
- Adequacy of study:
- other information
- Study period:
- November 2015
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- Read across from a (Q)SAR prediction for the substance 6-chloropyrimidine-2,4-diamine CAS 156-83-2: QSAR 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: Leadscope Model Applier - Rodent Carcinogenicity Suite - carc rat female
Model version: Leadscope model applier (v2.0.3, 2015)
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
Test animals
- Species:
- rat
- Sex:
- female
Results and discussion
Any other information on results incl. tables
Positive Prediction Probability = 0.07; Negative.
Endpoint: Carcinogenicity (rat female)
Dependent variable: Carcinogenicity, based on in vivo carcinogenicity studies in rat males, is modelled for study calls, where the positive calls are trained as binary 1 and negative calls as binary 0. The outcome of the QSAR prediction is given as the probability of being positive on a scale of 0 to 1. The Leadscope FDA Model Applier considers a Positive Prediction Probability under 0.5 to be negative and a probability of greater than or equal to 0.5 to be positive.
Model or submodel name: Leadscope Model Applier - Rodent Carcinogenicity Suite - carc rat female
Model version: Leadscope model applier (v2.0.3, 2015)
Descriptor values:
Property Descriptors: Rotatable Bonds = 0.002; Hydrogen Bond Acceptors =7.13E-4; Polar Surface Area = 7.26E-5; Parent Molecular Weight = -0.001; Parent Atom Count = -0.002; Hydrogen Bond Donors = -0.002; ALogP = -0.004.
Model Feature(s): aromatic amine(NH2) = 0.009; pyrimidine, 4-amino- = -0.011; pyrimidine, 4-amino(NH2)- = -0.051; Scaffold 667-amine-amine = -0.057.
Domains: Leadscope uses two parameters to guide the applicability of model domain: 1) having at least one structural feature defined in the model in addition to all the property descriptors; 2) having at least one chemical in a training neighborhood with at least 30% global similarity to the test structure. In this case the prediction is assessed as moderate reliable since: 1) four model fragments were found in the target, which are characterized by an higher frequency in negative training compounds; 2) 13 training compounds structurally similar to the target were identified.
i. descriptor domain: not applicable.
ii. structural fragment domain: four model fragments were found in 6 -chloropyrimidine-2,4-diamine, which are characterized by an higher frequency in negative training compounds.
iii. mechanism domain: not applicable.
iv. metabolic domain, if relevant: not applicable.
Structural analogues: The similarity of 6-chloropyrimidine-2,4-diamine with respect to the training set compounds was analysed and quantified in terms of Tanimoto distance (using structural features), which provides a quantitative measure of structural relatedness between 6-chloropyrimidine-2,4-diamine and each training set compound. Among the 13 identified training neighborhood with at least 30% similarity to 6-chloropyrimidine-2,4-diamine, two compounds are characterised by a similarity higher that 0.5
Considerations on structural analogues: The two mostly similar compounds from the training set exhibit moderate similarity with respect to 6-chloropyrimidine-2,4-diamine (similarity indices equal to 0.66 and 0.57), and experimental negative results. This information supports the reliable negative prediction obtained by the probabilistic QSAR model.
The uncertainty of the prediction is evaluated by Leadscope with the two parameters which guide the applicability of model domain: 1) the number of structural feature defined in the model in addition to all the property descriptors; 2) the analogues with at least 30% global similarity to the test structure. In this case, four model fragments were found in 6-chloropyrimidine-2,4-diamine and two training compounds moderately similar to the target were identified (structural similarity > 0.5) characterized by consistent negative experimental results. Thus, the prediction is considered as moderate reliable.
Applicant's summary and conclusion
- Conclusions:
- Read across from 6-chloropyrimidine-2,4-diamine predicted the substance 2,4-Diamino-6-chloropyrimidine-3-oxide as negative for in vivo carcinogenicity (rat female). The prediction is assessed as moderate reliable.
- Executive summary:
Regulatory purpose: This study was designed to generate estimated in silico (nontesting) carcinogenicity data, as in vivo carcinogenicity in rat female, for 6-chloropyrimidine-2,4-diamine to be used in the regulatory framework of REACH.
Approach for regulatory interpretation of the model result: Leadscope Model Applier predicted 6-chloropyrimidine-2,4-diamine as negative for in vivo carcinogenicity (rat female). The prediction is considered moderate reliable.
Read across from 6-chloropyrimidine-2,4-diamine as supporting substance (structural analogue or surrogate) of the substance 4-Diamino-6-chloropyrimidine-3-oxide is considered moderate reliable.
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