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EC number: 695-595-2 | CAS number: 83395-38-4
- 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
Repeated dose toxicity: oral
Administrative data
- Endpoint:
- short-term repeated dose toxicity: oral
- Remarks:
- 28-day Repeated dose Oral toxicity study, Rats
- Type of information:
- (Q)SAR
- Remarks:
- 28-day Repeated dose Oral toxicity study, Rats
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
OECD QSAR toolbox 4.5 SP1
2. MODEL (incl. version number)
QSAR model for 28-day Repeated dose Oral toxicity of Rats
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS#: 83395-38-4
EC Number:6955952
Smiles: O=C(OCC#C)n1ccnc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Human Health Hazards -> Repeated Dose Toxicity -> NOAEL -> rat
- Unambiguous algorithm: Linear approximation
Model equation: NOAEL = 3.66 (±0.542) + 1.31 (±0.703) * log Kow, log(1/mol/kg bdwt/d)
Active descriptor: log Kow (calculated)
Data usage: All values*
- Defined domain of applicability: log Kow: from -1.17 to 0.35, NOAEL: from 5 to 1E+03 mg/kg bdwt/d, target chemical is in domain.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
The prediction is based on 7 values within range 5 - 1E+03 mg/kg bdwt/d
Prediction confidence range (95%): ± 1.12 log(1/mol/kg bdwt/d)
Statistics of the prediction model:
N = 7; count of data points
R2 = 0.822; coefficient of detemination
R2adj = 0.786; adjusted coefficient of detemination
Q2 = 0.633; coefficient of detemination by "leave-one-out" validation
SSR = 0.675; sum of squared residuals
s = 0.310; sample standard deviation of residuals
F = 23.1; Fisher function
- Mechanistic interpretation:
By using different grouping methods to group chemicals into chemical categories according to different measures of similarity so that within a category a QSAR model can be established. We use the predefined profile criteria “US-EPA New Chemical Categories” to narrow the scope of the model. The endpoint specific profiles "Repeated dose (HESS)", "Skin irritation/corrosion Exclusion rules by BfR" and “Bioaccumulation - metabolism half-lives” are relevant to the endpoint of Repeated dose toxicity. Besides, repeated oral toxicity depends on the solubility, shape and reactivity of the chemicals. Therefore, we select "logkow" to describe solubility, empiric profiles “Lipinski Rule Oasis”, "Groups of elements" to describe the shape, general mechanistic profiles "Protein binding potency Cys (DPRA 13%)", “Uncouplers (MITOTOX)", "Biodegradation probability (Biowin 5)", "Biodegradation primary (Biowin 4)", "Toxic hazard classification by Cramer (extended)" to describe the reactivity.
See the attachment.
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: log Kow: from -1.17 to 0.35, target chemical is in domain.
- Structural domain: Classified as Not categorized by US-EPA New Chemical Categories; Classified as Non-Metals by Groups of elements; Classified as Bioavailable by Lipinski Rule Oasis.
- Mechanistic domain: Classified as DPRA less than 9% (DPRA 13%) >> No protein binding alert by Protein binding potency Cys (DPRA 13%); classified as Non concern for uncoupling of OxPhos (logKow < 1.5) by Uncouplers (MITOTOX), classified as Does NOT Biodegrade Fast Biodegradation probability (Biowin 5), classified as Days to weeks by Biodegradation primary (Biowin 4), classified as High (Class III) by Toxic hazard classification by Cramer (extended).
- Similarity with analogues in the training set: Not specified.
- Other considerations (as appropriate): Classified as Not categorized byRepeated dose (HESS), Classified as Undefined by Skin irritation/corrosion Exclusion rules by BfR; Classified as Very fast by Bioaccumulation - metabolism half-lives”.
6. ADEQUACY OF THE RESULT
R2 = 0.822; R2adj = 0.786; Q2 = 0.633;.
Data source
Reference
- Reference Type:
- other: OECD QSAR Toolbox Report
- Title:
- Unnamed
- Year:
- 2 022
- Report date:
- 2022
Materials and methods
- Principles of method if other than guideline:
- - Software tool(s) used including version: OECD QSAR Toolbox 4.5 SP1
- Model(s) used: QSAR model for 28-day Repeated dose Oral toxicity of Rats
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference'
Test material
- Reference substance name:
- prop-2-yn-1-yl 1H-imidazole-1-carboxylate
- EC Number:
- 695-595-2
- Cas Number:
- 83395-38-4
- Molecular formula:
- C7H6N2O2
- IUPAC Name:
- prop-2-yn-1-yl 1H-imidazole-1-carboxylate
- Test material form:
- solid
Constituent 1
Test animals
- Species:
- rat
Administration / exposure
- Route of administration:
- oral: gavage
- Duration of treatment / exposure:
- 28 d
Results and discussion
Results of examinations
- Description (incidence and severity):
- NOAEL
- Other effects:
- no effects observed
- Description (incidence and severity):
- NOAEL = 23.8 mg/kg bw/d
Effect levels
- Key result
- Dose descriptor:
- NOAEL
- Effect level:
- ca. 23.8 mg/kg bw/day (nominal)
- Based on:
- test mat.
- Sex:
- not specified
- Basis for effect level:
- clinical signs
- Remarks on result:
- other:
Target system / organ toxicity
- Key result
- Critical effects observed:
- not specified
- Organ:
- not specified
Applicant's summary and conclusion
- Conclusions:
- Based on the QSAR prediction result of 28-day Repeated dose Oral toxicity, the NOAEL of target material to rat is 23.8 mg/kg bw/d.
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