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EC number: 233-546-5 | CAS number: 10226-30-9
- 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
Endpoint summary
Administrative data
Description of key information
Key value for chemical safety assessment
Repeated dose toxicity: via oral route - systemic effects
Link to relevant study records
- Endpoint:
- sub-chronic toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data is from QSAR Toolbox version 3.3
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- according to guideline
- Guideline:
- other: as below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- no
- Species:
- mouse
- Strain:
- B6C3F1
- Sex:
- male/female
- Route of administration:
- oral: gavage
- Vehicle:
- corn oil
- Analytical verification of doses or concentrations:
- not specified
- Duration of treatment / exposure:
- 13 weeks
- Frequency of treatment:
- daily, 5 days/week
- Remarks:
- Doses / Concentrations:
not reported
Basis:
no data - No. of animals per sex per dose:
- 10
- Control animals:
- yes
- Clinical signs:
- no effects observed
- Mortality:
- no mortality observed
- Organ weight findings including organ / body weight ratios:
- no effects observed
- Dose descriptor:
- NOEL
- Effect level:
- 1 348.251 mg/kg bw/day (nominal)
- Based on:
- test mat.
- Sex:
- male/female
- Basis for effect level:
- other: No effects on organ weights
- Critical effects observed:
- not specified
- Conclusions:
- The NOEL value of 6-chlorohexan-2-one was estimated to be 1348.25 mg/kg bw/day in B6C3F1 mice in a 13 week study.
- Executive summary:
The repeated dose toxicity of 6-chlorohexan-2-one by oral route was predicted using QSAR Toolbox version 3.3.
The NOEL value of 6-chlorohexan-2-one was estimated to be 1348.25 mg/kg bw/day in B6C3F1 mice in a 13 week study.
Reference
The prediction was based on dataset comprised from the following descriptors: NOEL
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a" or "b" or "c" or "d" or "e" ) and ("f" and ( not "g") ) ) and ("h" and ( not "i") ) ) and "j" ) and "k" ) and ("l" and ( not "m") ) ) and ("n" and ( not "o") ) ) and ("p" and "q" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Neutral Organics by US-EPA New Chemical Categories
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Alkyl halide AND Ketone by Organic Functional groups
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Alkyl halide AND Ketone by Organic Functional groups (nested)
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl, aliphatic attach [-C(=O)-] AND Chlorine, aliphatic attach [-Cl] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Alkyl chloride AND Alkyl halide AND Carbonyl compound AND Halogen derivative AND Ketone by Organic functional groups, Norbert Haider (checkmol)
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain OR Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR SN1 OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitrobiphenyls and Bridged Nitrobiphenyls OR SN2 OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion formation (enzymatic) OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal Dihaloalkanes OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.3
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Highly reactive (GSH) OR Highly reactive (GSH) >> 3-Alken-2-ones (MA) OR Moderately reactive (GSH) OR Moderately reactive (GSH) >> 2-Chloroacetamides (SN2) OR Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) by Protein binding potency
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY
Domain logical expression index: "k"
Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY
Domain logical expression index: "l"
Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements
Domain logical expression index: "m"
Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 16 - Sulfur S by Chemical elements
Domain logical expression index: "n"
Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)
Domain logical expression index: "o"
Referential boundary: The target chemical should be classified as Griseofulvin (Hepatotoxicity) Alert OR Halobenzenes (Hepatotoxicity) Rank A OR Halobenzenes (Renal toxicity) Rank A OR Pirprofen (Hepatotoxicity) Alert by Repeated dose (HESS)
Domain logical expression index: "p"
Parametric boundary:The target chemical should have a value of log Kow which is >= 0.0775
Domain logical expression index: "q"
Parametric boundary:The target chemical should have a value of log Kow which is <= 2.62
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- NOAEL
- 1 348.25 mg/kg bw/day
- Study duration:
- subchronic
- Species:
- mouse
- Quality of whole database:
- Data is predicted using QSAR Toolbox version 3.3
Additional information
Repeated dose toxicity: Oral route
The repeated dose toxicity of 6-chlorohexan-2-one by oral route was predicted using QSAR Toolbox version 3.3.
The NOEL value of 6-chlorohexan-2-one was estimated to be 1348.25 mg/kg bw/day in B6C3F1 mice in a 13 week study whereas it was 762.84 mg/kg bw/day in SD rats in a 28 day study.
The studies conducted on the similar substance (CAS: 821 -55 -6), indicate the NOAEL of 1000 mg/kg bw/day and LOAEL of 2000 mg/kg bw/day in 3 week as well as 90 day studies.
Justification for selection of repeated dose toxicity via oral route - systemic effects endpoint:
The repeated dose toxicity of 6-chlorohexan-2-one by oral route was predicted using QSAR Toolbox version 3.3.
The NOEL value of 6-chlorohexan-2-one was estimated to be 1348.25 mg/kg bw/day in B6C3F1 mice in a 13 week study.
Justification for classification or non-classification
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.