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Diss Factsheets
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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
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vitro / ex vivo
- 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:
- human
- Strain:
- other: not applicable
- Details on test animals or test system and environmental conditions:
- in vitro test on reconstituted human epidermis
- Type of coverage:
- not specified
- Preparation of test site:
- not specified
- Vehicle:
- unchanged (no vehicle)
- Controls:
- no
- Duration of treatment / exposure:
- in vitro test
- Observation period:
- in vitro test
- Number of animals:
- in vitro test
- Irritation / corrosion parameter:
- other: overall irritation score
- Run / experiment:
- Estimated result
- Value:
- 1
- Vehicle controls validity:
- not specified
- Negative controls validity:
- not specified
- Positive controls validity:
- valid
- Remarks on result:
- other:
- Remarks:
- Basis: mean. Reversibility: no data. Remarks: Irritating . (migrated information)
- Interpretation of results:
- Category 2 (irritant)
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The substance 6-chlorohexan-2-one is estimated to be irritating in an in vitro test on reconstituted human epidermis.
- Executive summary:
Skin irritation property of 6-chlorohexan-2-one is predicted using QSAR toolbox version 3.3.
The substance 6-chlorohexan-2-one is estimated to be irritating in an in vitro test on reconstituted human epidermis.
Reference
Estimation
method: Takes mode 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 (
not "l")
)
)
and "m" )
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and "r" )
)
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 AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Quinones OR Radical OR Radical >> Generation of ROS by
glutathione depletion (indirect) OR Radical >> Generation of ROS by
glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR
Radical >> Radical mechanism via ROS formation (indirect) OR Radical >>
Radical mechanism via ROS formation (indirect) >> Quinones OR SN1 OR SN1
>> Carbenium ion formation OR SN1 >> Carbenium ion formation >>
Alpha-Haloethers OR SN2 OR SN2 >> Alkylation, nucleophilic substitution
at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at
sp3-carbon atom >> Sulfonates and Sulfates OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >> SN2 at
sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers 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) >> 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 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: "l"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr OR Group 15 - Nitrogen N OR Group 16 - Sulfur S OR
Group 17 - Halogens Br OR Group 17 - Halogens F by Chemical elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "n"
Similarity
boundary:Target:
CC(=O)CCCCCl
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Valproic acid (Hepatotoxicity)
Alert by Repeated dose (HESS)
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.13
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.87
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vitro / ex vivo
- 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:
- human
- Strain:
- other: not applicable
- Details on test animals or tissues and environmental conditions:
- in vitro test on Reconstituted Human Corneal model
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Duration of treatment / exposure:
- in vitro test
- Observation period (in vivo):
- in vitro test
- Number of animals or in vitro replicates:
- in vitro test
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Reversibility:
- not specified
- Remarks on result:
- other: Irritating
- Interpretation of results:
- Category II
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The substance 6-chlorohexan-2-one was estimated to be irritating in an in vitro test on Reconstituted Human Corneal model.
- Executive summary:
Eye irritation potential of 6-chlorohexan-2-one was predicted using QSAR toolbox version 3.3.
The substance 6-chlorohexan-2-one was estimated to be irritating in an in vitro test on Reconstituted Human Corneal model.
Reference
Estimation method: Takes mode 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 ("i" and ( not "j") ) ) and "k" ) and ("l" and ( not "m") ) ) and "n" ) and "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 AN2 OR AN2 >> Michael-type addition, quinoid structures OR AN2 >> Michael-type addition, quinoid structures >> Quinones OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Quinones OR Radical OR Radical >> Generation of ROS by glutathione depletion (indirect) OR Radical >> Generation of ROS by glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones OR SN1 OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers 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 reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN2 OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Sulfonates and Sulfates OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers 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 No superfragment by Superfragments ONLY
Domain logical expression index: "i"
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: "j"
Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 16 - Sulfur S OR Group 17 - Halogens Br OR Group 17 - Halogens F by Chemical elements
Domain logical expression index: "k"
Similarity boundary:Target: CC(=O)CCCCCl
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "l"
Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)
Domain logical expression index: "m"
Referential boundary: The target chemical should be classified as Valproic acid (Hepatotoxicity) Alert by Repeated dose (HESS)
Domain logical expression index: "n"
Referential boundary: The target chemical should be classified as Discrete chemical by Substance Type ONLY
Domain logical expression index: "o"
Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 5) ONLY
Domain logical expression index: "p"
Parametric boundary:The target chemical should have a value of log Kow which is >= 0.768
Domain logical expression index: "q"
Parametric boundary:The target chemical should have a value of log Kow which is <= 2.73
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin irritation
Skin irritation property of 6-chlorohexan-2-one is predicted using QSAR toolbox version 3.3.
The substance 6-chlorohexan-2-one is estimated to be irritating in an in vitro test on reconstituted human epidermis.
In other study by (Moreno, O. M., 1988) with similar substance (821-55-6) was assessed in rabbit.In skin irritation study, for2-nonanone the undiluted material produced irritant effects and scaly skin at necropsy in rabbits patch-tested for 24 hr under occlusion at 5000mg/kg.Therefore 2-nonanone was considered to be a skin irritant.
In other study by (Food and Cosmetics Toxicology, 1975) with similar substance (111-13-7) was assessed in rabbit.Skin irritation study was performed to rabbits with a dose concentration of 500mg test substance which wasapplied at full strength to intact or abraded rabbit skin for 24 hr under occlusion. The test substance was found to be slightly irritating.
On the basis of available information for the target as well as read across substance and applying weight of evidence approach, the test substance can be considered as not irritating to the skin.
Eye irritation:
Eye irritation property of 6-chlorohexan-2-one is predicted using QSAR toolbox version 3.3.
The substance 6-chlorohexan-2-one is estimated to be irritating in an in vitro test on Reconstituted Human Corneal model.
Studies on similar substance (111-13-7) from HSDB, 2006 and GESTIS,2011, eye irritation was observed.
Rats exposed to calculated vapor concentrations of 2 octanone, 8.9 mg/L (1673 ppm) for 6 hr exhibited signs of mild eye irritation.
Hence, 2- octanone was mildly irritating to rat eyesThe eye irritation potential of the undiluted liquid [2 octanone] was confirmed; in a test on rabbit eyes.Undiluted 2- octanone was slightly irritating to rabbit eyes.
Therefore, on the basis of available information for the target as well as its read across, and applying the weight of evidence approach, the test chemical6-chlorohexan-2-one was considered to be an eye irritant.
Justification for selection of skin irritation / corrosion endpoint:
The substance 6-chlorohexan-2-one is estimated to be irritating in an in vitro test on reconstituted human epidermis.
Justification for selection of eye irritation endpoint:
The substance 6-chlorohexan-2-one is estimated to be irritating in an in vitro test on Reconstituted Human Corneal model.
Effects on skin irritation/corrosion: irritating
Effects on eye irritation: irritating
Justification for classification or non-classification
On the basis of available information, the substance 6-chlorohexan-2-one is estimated to be irritating to skin and eye. It is thus classified as Category 2 skin and eye irritant.
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.