Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 209-513-6 | CAS number: 583-60-8
- 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
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics, other
- Type of information:
- read-across based on grouping of substances (category approach)
- Adequacy of study:
- key study
- Study period:
- 13/04/2021
- Reliability:
- 1 (reliable without restriction)
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 021
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: RAAF framework (ECHA, 2017)
- Version / remarks:
- Final
- Deviations:
- no
- GLP compliance:
- not specified
Test material
- Reference substance name:
- 2-methylcyclohexanone
- EC Number:
- 209-513-6
- EC Name:
- 2-methylcyclohexanone
- Cas Number:
- 583-60-8
- Molecular formula:
- C7H12O
- IUPAC Name:
- 2-methylcyclohexan-1-one
- Test material form:
- liquid
- Details on test material:
- As received, undiluted, the sample was observed to be a free-flowing
clear liquid.
Constituent 1
Results and discussion
Main ADME results
- Type:
- absorption
- Results:
- High GI absorption
Toxicokinetic / pharmacokinetic studies
- Details on absorption:
- High
- Details on distribution in tissues:
- Can permeate the blood-brain barrier (BBB).
Metabolite characterisation studies
- Metabolites identified:
- yes
- Remarks:
- Three metabolites identified: 5‐hydroxy‐2‐methylcyclohexan‐1‐one, 2‐hydroxy‐2‐methylcyclohexan‐1‐one, 2‐methylcyclohexan‐1‐ol.
- Details on metabolites:
- All three metabolites do not fire any alert for DNA binding nor for protein binding, meaning that they are not likely to interact with DNA nor with proteins.
All three metabolites are not categorized by the Repeated Dose Toxicity HESS Profiler, meaning that they do not belong to any category expected to induce toxicological effects in repeated dose oral toxicity.
Enzymatic activity
- Enzymatic activity measured:
- Does not interact with cytochromes P450 (CYP), meaning that they are not likely to cause significant drug interactions through inhibition of CYPs.
Bioaccessibility (or Bioavailability)
- Bioaccessibility (or Bioavailability) testing results:
- 0.55
Applicant's summary and conclusion
- Conclusions:
- Both the target 2-methylcyclohexanone and the source cyclohexanone have a high gastrointestinal absorption, meaning that they are readily absorbed following oral exposure.
Both the target 2-methylcyclohexanone and the source cyclohexanone can permeate the blood-brain barrier (BBB).
Both the target 2-methylcyclohexanone and the source cyclohexanone are not substrate of the
permeability glycoprotein.
Both the target 2-methylcyclohexanone and the source cyclohexanone do not interact with
cytochromes P450 (CYP), meaning that they are not likely to cause significant drug interactions through inhibition of CYPs.
Both the target 2-methylcyclohexanone and the source cyclohexanone meet the Lipinski rule-of-five.
Both the target 2-methylcyclohexanone and the source cyclohexanone have similar bioavailability
scores. - Executive summary:
A read-across study was performed for the target substance 2-methylcyclohexanone where the ADME data was assessed as a part of it. For this read-across study, initially, the search for suitable analogues with experimental data on repeated dose toxicity was conducted. One substance (cyclohexanone) was selected as source chemical for the target, 2-methylcyclohexanone (one-to-one read-across). The target and the source compounds are mono-constituent substances. The read-across hypothesis was sustained by the assessment of similarity in terms of structural, mechanistic (toxicophore), physico-chemical, pharmacokinetics/ADME, metabolic similarity. Such assessment showed that the cyclohexanone (source compound) is appropriately structurally similar to the 2-methylcyclohexanone (target) to justify a read-across approach. The identified structural difference, i.e. methyl group in the target, is not expected to significantly impact the toxicity of the two chemicals. The target 2-methylcyclohexanone and the source cyclohexanone exhibit high mechanistic similarity: they do not fire any alert for DNA binding nor for protein binding, meaning that they are not likely to interact with DNA nor with proteins; they are both assigned to Cramer class II, and they are both not categorized by the Repeated Dose Toxicity HESS Profiler, meaning that they do not belong to any category expected to induce toxicological effects in repeated dose oral toxicity. From the physicochemical and reactivity perspective, only minimal variations are observed not expected to affect their toxicity.
The target and the source show very similar pharmacokinetic and ADME (absorption, distribution, metabolism, and excretion) profiles: they have a high gastrointestinal absorption; they can permeate the blood-brain barrier (BBB); they are not substrate of the permeability glycoprotein and they do not interact with cytochromes P450 (CYP). In addition, the target and the source share
the same “drug-likeness” profile.Finally, the two compounds are characterized by moderate similarity in terms of their potential metabolites: the predicted and experimentally identified metabolites do not raise elements of potential concern for their toxicity.Thus, the pharmacokinetics and ADME similarity analysis leads to the conclusion that target 2-methylcyclohexanone and the source cyclohexanone exhibit very similar pharmacokinetics and ADME profiles.
Two major conclusions are the following:
Thus, the pharmacokinetics and ADME similarity analysis leads to the conclusion that target 2-methylcyclohexanone and the source cyclohexanone exhibit very similar pharmacokinetics and ADME profiles.
Thus, the comparison of potential metabolic products highlights that the target 2-methylcyclohexanone and the source cyclohexanone exhibit moderate similarity in terms of their potential metabolites. In addition, the predicted and experimentally identified metabolites do not raise elements of potential concern.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.