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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
Developmental toxicity / teratogenicity
Administrative data
- Endpoint:
- developmental toxicity
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- 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: Leadscope Model Applier – Reproductive Toxicity Suite - repro rat female
b. 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
Results and discussion
Results (fetuses)
Fetal abnormalities
- Abnormalities:
- not specified
Overall developmental toxicity
- Developmental effects observed:
- not specified
Any other information on results incl. tables
Positive Prediction Probability = 0.15; Negative.
Endpoint: In vivo pre-, peri-, post natal development and/or fertility – Reproductive toxicity (rat female)
Dependent variable: Reproductive toxicity, based on in vivo reproductive toxicity studies in rat females, including adverse effects to female reproductive organs (cervix, fallopian tube, ovary, uterus, and vagina) and fertility.
Reproductive toxicity 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.
Descriptor values: Property Descriptors: Rotatable Bonds = 0.008; Hydrogen Bond Acceptors =0.006; Hydrogen Bond Donors = 4.49E-4; Polar Surface Area = -7.91E-4; Lipinski Score = -0.003; Parent Atom Count = -0.003; Parent Molecular Weight = -0.008; ALogP = -0.016. Model Features: Pyrimidine = -0.01
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) one model fragment was
found in 6-chloropyrimidine-2,4-diamine, which is characterized by an higher frequency in negative training compounds; 2) six training compounds structurally similar to the target were identified.
i. descriptor domain: not applicable.
ii. structural fragment domain: one model fragment was found in 6 -chloropyrimidine-2,4-diamine, which is 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 six identified training neighborhood with
at least 30% similarity to 6-chloropyrimidine-2,4 -diamine, two compounds were 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 consistent negative experimental results.
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, one model fragment was found in 6-chloropyrimidine-2,4-diamine and two training compounds moderately similar to the target were identified, characterized by consistent negative experimental
results. Overall, the prediction is assessed as moderate reliable.
Applicant's summary and conclusion
- Conclusions:
- 6-chloropyrimidine-2,4-diamine is predicted by Leadscope Model Applier as negative for in vivo reproductive toxicity (rat female). The prediction is
considered moderate reliable. - Executive summary:
Regulatory purpose: This study was designed to generate estimated in silico (nontesting) reproductive toxicity data, as in vivo reproductive toxicity 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 reproductive toxicity (rat female). The prediction is considered moderate reliable.
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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