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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
Toxicity to aquatic algae and cyanobacteria
Administrative data
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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: ECOSAR (Anilines (unhindered) model for acute
aquatic toxicity in algae.
Model version: ECOSAR (Ecological Structure Activity Relationships
system) (version 1.11).
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
Effect concentrations
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 6.1 mg/L
Any other information on results incl. tables
Endpoint: Short-term toxicity to algae (96h)
Dependent variable: Acute toxicity as EC50, i.e. median effective
concentration, where the measured effect is the inhibition of growth rate after 96h.
Model or submodel name: ECOSAR (Anilines (unhindered) model for acute aquatic toxicity in algae.
Model version: ECOSAR (Ecological Structure Activity Relationships system) (version 1.11).
Descriptor values: LogKow = -0.39 (LogKow value estimated by EPI Suite/KOWWIN estimation model).
Domains: ECOSAR predictions are not supported by a specific parameter for the assessment of their reliability and models applicability domain. However, it is assumed that the prediction is less accurate for compounds outside the descriptor (i.e., LogKow) range and molecular weight (MW) range of the training set compounds (training set LogKow range= -0.9 / 3.2; training set MW range = 107/498). Additionally, a LogKow cut-off of 4.0 and a maximum MW of 1000 are defined for the applicability of the ECOSAR predicting acute effects in fish.
Above the LogKow cut-off, data generally indicate that the hydrophobicity of the molecules leads to “no effects at saturation”.
i. descriptor domain: The target compound 6-chloropyrimidine-2,4 - diamine is included in the MW and LogKow ranges, being characterised by a MW equal to 144.5 and a predicted LogKow equal to -0.39.
ii. structural fragment domain: not applicable.
iii. mechanism domain: not applicable.
iv. metabolic domain, if relevant: not applicable.
Structural analogues: No structural analogues are provided by the estimation tool.
The uncertainty of the prediction: ECOSAR predictions are not supported by a specific parameter for the assessment of their uncertainty. However, it is assumed that the prediction is less accurate for compounds outside the descriptor (i.e., LogKow) range and molecular weight (MW) range of the training set compounds (training set LogKow range= -0.9 / 3.2; training set MW range = 107 / 498). Additionally, a LogKow cut-off of 4.0 and a maximum MW of 1000 are defined for the applicability of the ECOSAR predicting acute effects in fish. Above the LogKow cut-off, data generally indicate that the hydrophobicity of the molecules leads to “no effects at saturation”. The target compound 6-chloropyrimidine-2,4-diamine is included in the MW and LogKow range, thus falling within the applicability domain of the QSAR model. However, some concerns related to the scientific validity of the Aniline (unhindered) QSAR equation are highlighted (limited number of training set chemicals). Thus, the prediction was assessed as
borderline reliable.
Applicant's summary and conclusion
- Conclusions:
- ECOSAR predicted for 6-chloropyrimidine-2,4-diamine an acute 96h EC50 to algae equal to 6.1 mg/L.
The prediction is considered borderline reliable. - Executive summary:
Regulatory purpose: This study was designed to generate estimated in silico (nontesting) data for acute aquatic toxicity in algae for 6-chloropyrimidine-2,4-diamine to be used in the regulatory framework of REACH.
Approach for regulatory interpretation of the model result: ECOSAR predicted for 6-chloropyrimidine-2,4-diamine an acute 96h EC50 to algae equal to 6.1 mg/L. The prediction is considered borderline reliable.
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