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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
Toxicity to reproduction
Administrative data
- Endpoint:
- fertility, other
- Remarks:
- based on test type (migrated information)
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data from QSAR Toolbox version 3.3
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: 917 mg/kg bw/day (actual dose received); Estimation for NOAEL for CAS 10226-30-9
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 016
- Bibliographic source:
- SSS QSAR Prediction Team
Materials and methods
Test guideline
- 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
Test material
- Reference substance name:
- 6-chlorohexan-2-one
- EC Number:
- 233-546-5
- EC Name:
- 6-chlorohexan-2-one
- Cas Number:
- 10226-30-9
- Molecular formula:
- C6H11ClO
- IUPAC Name:
- 6-chlorohexan-2-one
- Details on test material:
- - Name of test material: 6-Chlorohexan-2-one
- Molecular formula: C6H11ClO
- Molecular weight: 134.605 g/mol
- Smiles notation : O=C(CCCCCl)C
- InChl : 1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
- Substance type: Organic
- Physical state: Liquid
Constituent 1
Test animals
- Species:
- rat
- Strain:
- not specified
- Sex:
- male/female
Administration / exposure
- Route of administration:
- oral: gavage
- Type of inhalation exposure (if applicable):
- not specified
- Vehicle:
- not specified
- Details on exposure:
- no data
- Details on mating procedure:
- no data
- Analytical verification of doses or concentrations:
- not specified
- Details on analytical verification of doses or concentrations:
- no data
- Duration of treatment / exposure:
- 13 weeks
- Frequency of treatment:
- daily
- Details on study schedule:
- no data
Doses / concentrations
- Remarks:
- Doses / Concentrations:
not reported
Basis:
no data
- No. of animals per sex per dose:
- no data
- Details on study design:
- no data
- Positive control:
- no data
Examinations
- Parental animals: Observations and examinations:
- no data
- Oestrous cyclicity (parental animals):
- no data
- Sperm parameters (parental animals):
- no data
- Litter observations:
- no data
- Postmortem examinations (parental animals):
- no data
- Postmortem examinations (offspring):
- no data
- Statistics:
- no data
- Reproductive indices:
- no data
- Offspring viability indices:
- no data
Results and discussion
Results: P0 (first parental generation)
General toxicity (P0)
- Clinical signs:
- no effects observed
- Body weight and weight changes:
- no effects observed
- Food consumption and compound intake (if feeding study):
- no effects observed
- Organ weight findings including organ / body weight ratios:
- not specified
- Histopathological findings: non-neoplastic:
- not specified
- Other effects:
- not specified
Reproductive function / performance (P0)
- Reproductive function: oestrous cycle:
- not specified
- Reproductive function: sperm measures:
- not examined
- Reproductive performance:
- not specified
Effect levels (P0)
- Key result
- Dose descriptor:
- NOAEL
- Effect level:
- 917 mg/kg bw/day (actual dose received)
- Based on:
- test mat.
- Sex:
- male/female
- Basis for effect level:
- other: no effect observed
Results: F1 generation
General toxicity (F1)
- Clinical signs:
- not specified
- Mortality / viability:
- not specified
- Body weight and weight changes:
- not specified
- Sexual maturation:
- not specified
- Organ weight findings including organ / body weight ratios:
- not examined
- Gross pathological findings:
- not examined
- Histopathological findings:
- not specified
Effect levels (F1)
- Key result
- Remarks on result:
- not measured/tested
Overall reproductive toxicity
- Reproductive effects observed:
- not specified
Any other information on results incl. tables
The
prediction was based on dataset comprised from the following
descriptors: NOAEL
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 ("m"
and "n" )
)
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 >> 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 >> 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 >> 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 Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 OR Non
binder, without OH or NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
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 No superfragment by
Superfragments ONLY
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.243
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.31
Applicant's summary and conclusion
- Conclusions:
- In fertility study by the oral administration of 6-chlorohexan-2-one to rat, no effects were observed on clinical sign and gross pathology at a dose level of 917 mg/kg bw/day.
The NOAEL for reproductive toxicity study was considered to be 917 mg/kg bw/day. - Executive summary:
Reproductive toxicity was predicted for the test compound 6-chlorohexan-2-one by the OECD QSAR prediction model (2016). In fertility study by the oral administration of 6-chlorohexan-2-one to rat, no effects were observed on clinical sign and gross pathology at a dose level of 917 mg/kg bw/day. The NOAEL for reproductive toxicity study was considered to be 917 mg/kg bw/day.
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