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Diss Factsheets
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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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation
- Remarks:
- other: (Q)SAR prediction
- Type of information:
- (Q)SAR
- Adequacy of study:
- disregarded due to major methodological deficiencies
- 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: Skin sensitisation reactivity domains.
Model version: Decision tree implemented in Toxtree (version 2.6.13).
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
In vivo test system
Test animals
- Species:
- mouse
Results and discussion
Any other information on results incl. tables
Endpoint: Skin sensitisation
Dependent variable: Skin sensitization reactivity domain (i.e., mechanism of action). Compounds are classified into 6 possible reactivity domains using a SMARTS pattern based approach: i) aromatic nucleophilic substitution (SNAr), ii) Schiff base formation (SB),iii) Michael-type addition (MA), iv) aliphatic nucleophilic substitution (SN2), v) acylation (Ac), vi) No skin sensitization reactivity domain. The capability of chemicals to act via one of these mechanisms after undergoing either oxidative or metabolic transformations is also considered.
Model or submodel name: Skin sensitisation reactivity domains.
Model version: Decision tree implemented in Toxtree (version 2.6.13).
Domains: Toxtree is not supported by a procedure to assess the applicability domain of the skin sensitisation reactivity domains decision tree.
i. descriptor domain: not applicable.
ii. structural fragment domain: not applicable.
b. mechanism domain: A structural alert for nucleophilic aromatic substitution (SNAr) was identified.
The uncertainty of the prediction: Toxtree does not provide any explicit methodology for evaluating the uncertainty of model prediction.
Applicant's summary and conclusion
- Interpretation of results:
- other: One structural alert for skin sensitisation reactivity domains ( nucleophilic aromaticsubstitution)
- Remarks:
- Criteria used for interpretation of results: other: Decision tree implemented in Toxtree (version 2.6.13)
- Conclusions:
- One structural alert for skin sensitisation reactivity domains was identified in 6-chloropyrimidine-2,4-diamine, namely an alert for nucleophilic aromaticsubstitution. Thus the target compound is predicted potential positive for skin sensitisation. However, a detailed assessment of the reliability is not available.
- Executive summary:
Regulatory purpose: This study was designed to generate estimated in silico (nontesting) data for skin sensitisation for 6-chloropyrimidine-2,4-diamine to be used in the regulatory framework of REACH.
Approach for regulatory interpretation of the model result: Toxtree decision tree for skin sensitisation reactivity domains identified one skin sensitization reactivity domain alert, namely an alert for nucleophilic aromatic substitution, leading to a potential positive prediction for skin sensitization. A detailed assessment of the reliability is not available.
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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