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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
Eye irritation
Administrative data
- Endpoint:
- eye irritation
- 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: REACH guidance on QSARs R.6 May/July 2008
- Principles of method if other than guideline:
- Model or submodel name: ACD/Percepta: Eye Irritation.
Model version: ACD labs/Percepta (2015 Release).
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 / tissue source
- Species:
- rabbit
Results and discussion
In vivo
Results
- Irritation parameter:
- other: predicted probability to cause severe/moderate eye irritation
- Score:
- 0.39
Any other information on results incl. tables
Endpoint: Eye irritation/corrosion
Dependent variable: Eye irritation 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 for a chemical to cause moderate or severe irritation to eye of rabbit at a standard dose (100 mg).
Model or submodel name: ACD/Percepta: Eye Irritation
Model version: ACD labs/Percepta (2015 Release).
Domains: Detailed structural and/or response limits of the applicability domain are not defined. However, for each prediction, a list of all the rules (alerts) applicable to the calculation of irritation potential of the analyzed molecule is provided, as well as the percentage of training set chemicals containing these alerts and exhibiting moderate or stronger eye irritation. In addition, the software displays up to five most similar structures from the training set along with experimental results. The information on analogues, together with information on alerts, can be used to assess the reliability of the prediction, since it illustrates how the test compound is represented in the training set. The model is suitable for the calculation of the irritational properties for the salts of common organic electrolytes.
i. descriptor domain: not applicable.
ii. structural fragment domain: not applicable.
iii. mechanism domain: No structural alerts for eye irritation are identified by ACD/Percepta.
iv. metabolic domain, if relevant: not applicable.
Structural analogues: Two training set compounds were identified as analogues of 6-chloropyrimidine-2,4-diamine.
Considerations on structural analogues: These training compounds exhibit moderate similarity with respect to 6-chloropyrimidine-2,4-diamine (similarity indices in the range 0.75-0.83), meaning that the target is moderately represented in the training set. Experimental Draize test results for these analogues are not consistent, being one not irritating and one highly irritating.
The uncertainty of the prediction was evaluated based on the following criteria: i) predicted probability of eye irritation; ii) presence of structural alerts relevant for eye irritation; iii) analysis of structural analogues from the training set (structural similarity and consistency of experimental data). For the target 6-chloropyrimidine-2,4-diamine it was noted that: i) the target is predicted as not eye irritant, however the predicted probability is close to the threshold value for irritation/not irritation; ii) no structural alerts for eye irritation are identified by ACD/Percepta; iii) training set analogues exhibit moderate similarity with respect to the target, but their experimental data are not consistent, being one not irritating and one highly irritating. Based on these information, ACD/Percepta prediction for 6-chloropyrimidine-2,4-diamine was assessed as borderline reliable.
Applicant's summary and conclusion
- Interpretation of results:
- not irritating
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- 6-chloropyrimidine-2,4-diamine is predicted by ACD/Percepta as not eye irritant in standard rabbit Draize test based on a predicted probability to cause severe/moderate eye irritation equal to 0.39. The prediction is considered borderline reliable.
- Executive summary:
Regulatory purpose: This study was designed to generate estimated in silico (nontesting) data for eye irritation for 6-chloropyrimidine-2,4-diamine to be used in the regulatory framework of REACH.
Approach for regulatory interpretation of the model result: ACD/Percepta predicted 6-chloropyrimidine-2,4-diamine as not eye irritant. The prediction is considered of borderline 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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