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EC number: 221-998-6 | CAS number: 3312-04-7
- 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
LD50 was estimated to be 10780mg/kg bw when rats were orally exposed with 1-[4-chloro-1-(4-fluorophenyl) butyl]-4-fluorobenzene.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox v3.3 and the QMRF report has been attached.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: As mention below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3, 2017
- GLP compliance:
- not specified
- Test type:
- standard acute method
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material :1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene
- Molecular formula): C16H15ClF2
- Molecular weight : 280.743 g/mol
- Smiles notation : c1(C(c2ccc(cc2)F)CCCCl)ccc(cc1)F
- InChl: 1S/C16H15ClF2/c17-11-1-2-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,16H,1-2,11H2
- Substance type: Organic
- Physical state: Liquid - Species:
- rat
- Strain:
- Fischer 344
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- corn oil
- Details on oral exposure:
- No data available
- Doses:
- 10780mg/kg bw
- No. of animals per sex per dose:
- Total :10
Male: 5
Female:5 - Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 10 780 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality observed
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- other: Not clissified
- Conclusions:
- LD50 was estimated to be 10780mg/kg bw when rats were orally exposed with 1-[4-chloro-1-(4-fluorophenyl) butyl]-4-fluorobenzene.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for1-[4-chloro-1-(4-fluorophenyl) butyl]-4-fluorobenzene (3312-04-7).The LD50 was estimated to be 10780mg/kg bw when male and female Fischer 344 rats were exposed with1-[4-chloro-1-(4-fluorophenyl) butyl]-4-fluorobenzene (3312-04-7) by orally.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((("a"
and ("b"
and (
not "c")
)
)
and "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and ("h"
and "i" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkyl chloride OR Alkyl halide
OR Aromatic compound OR Aryl fluoride OR Aryl halide OR Halogen
derivative by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "c"
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 AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to
alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated
Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base
formation >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base
formation >> Polarized Haloalkene Derivatives OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation OR AN2 >> Schiff
base formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Shiff base formation for aldehydes
OR AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane
Derivatives OR AN2 >> Shiff base formation for aldehydes >> Haloalkane
Derivatives with Labile Halogen OR AN2 >> Thioacylation via nucleophilic
addition after cysteine-mediated thioketene formation OR AN2 >>
Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation >> Haloalkenes with Electron-Withdrawing Groups OR
AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation >> Polarized Haloalkene Derivatives OR Michael
addition OR Michael addition >> Quinone type compounds OR Michael
addition >> Quinone type compounds >> Quinone methides 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) >> Geminal Polyhaloalkane Derivatives OR Radical >>
Radical mechanism via ROS formation (indirect) >> Quinones OR Radical >>
ROS formation after GSH depletion OR Radical >> ROS formation after GSH
depletion >> Quinone methides OR SN1 OR SN1 >> Alkylation after
metabolically formed carbenium ion species OR SN1 >> Alkylation after
metabolically formed carbenium ion species >> Polycyclic Aromatic
Hydrocarbon Derivatives OR SN2 OR SN2 >> Acylation involving a leaving
group OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group
>> Haloalkane Derivatives with Labile Halogen OR SN2 >> Acylation
involving a leaving group after metabolic activation OR SN2 >> Acylation
involving a leaving group after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Alkylation by epoxide metabolically
formed after E2 reaction OR SN2 >> Alkylation by epoxide metabolically
formed after E2 reaction >> Monohaloalkanes OR SN2 >> Alkylation, direct
acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides
and related >> Epoxides and Aziridines OR SN2 >> Alkylation, direct
acting epoxides and related after cyclization OR SN2 >> Alkylation,
direct acting epoxides and related after cyclization >> Nitrogen
Mustards OR SN2 >> Alkylation, direct acting epoxides and related after
P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting
epoxides and related after P450-mediated metabolic activation >>
Haloalkenes with Electron-Withdrawing Groups OR SN2 >> Alkylation,
direct acting epoxides and related after P450-mediated metabolic
activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkane
Derivatives with Labile Halogen OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom >> Monohaloalkanes 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 >> Nucleophilic substitution after carbenium ion
formation OR SN2 >> Nucleophilic substitution after carbenium ion
formation >> Monohaloalkanes OR SN2 >> Nucleophilic substitution at sp3
Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >>
Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic substitution at
sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >>
Nucleophilic substitution at sp3 carbon atom after thiol (glutathione)
conjugation >> Geminal Polyhaloalkane Derivatives OR SN2 >> SN2 at sp3
and activated sp2 carbon atom OR SN2 >> SN2 at sp3 and activated sp2
carbon atom >> Polarized Haloalkene Derivatives by DNA binding by OASIS
v.1.3
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> SN2 at an sp3
Carbon atom AND SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by
DNA binding by OECD ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> Nucleophilic
substitution at sp3 carbon atom AND SN2 >> Nucleophilic substitution at
sp3 carbon atom >> Alkyl halides by Protein binding alerts for skin
sensitization by OASIS v1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for skin sensitization by OASIS v1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Alkyl halide AND Aryl halide by
Organic Functional groups (nested) ONLY
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.54
Domain
logical expression index: "i"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 7.4
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 10 780 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2017)
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity
In different studies, 1-[4-chloro-1-(4-fluorophenyl) butyl]-4-fluorobenzene (3312-04-7) has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for 1-[4-chloro-1-(4-fluorophenyl) butyl]-4-fluorobenzene (3312-04-7). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 1-[4-chloro-1-(4-fluorophenyl) butyl]-4-fluorobenzene (3312-04-7).The LD50 was estimated to be 10780mg/kg bw when male and female Fischer 344 rats were exposed with1-[4-chloro-1-(4-fluorophenyl) butyl]-4-fluorobenzene (3312-04-7) by orally.
In experimental study given byThe Danish Environmental Protection Agency (The Danish Environmental Protection Agency, 2013) on structurally similar read across substanceAlkanes C14-17, chloro (85535-85-9).Acute oral toxicity study was done in rat usingAlkanes C14-17, chloro .No mortality observed in treated rat at dose 15000mg/kg. Clinical signs like urinary incontinence or “oily/moist pelt around the anal-genital region”were observed in treated rats. HenceLD50 was considered to be >15000mg/kgbody weight.
Also it is further supported by experimental study given by Chlorinated Paraffins (EHC 181, 1996) (International Programme On Chemical Safety,Environmental Health Criteria 181,1996) on structurally similar read across substance Alkanes C10-13, chloro (85535-84-8).Acute oral toxicity study was done in rat usingAlkanes C10-13, chloro(85535-84-8).3male and 3 femaleWistar rats were used.Dose concentration 4000 -13000mg/kg bw were given by gavage route and observed for 7 days.There were no deaths except for one rat treated with 13000mg /kg body weight of C10-13;.Clinical signs of toxicity, such as piloerection, muscular incoordination and faecal and urinary incontinence, were observed in treated rats that received doses of 2000mg /kg body weight or more.On macroscopic examination revealed "minimal signs of stress" in the spleen, blotchy or pale liver with slight fatty changes and inflamed stomach.Hence LD50 was considered to be 4000-13000 mg/kg body weight. When rats were treated with Alkanes C10-13, chloro (85535-84-8) orally.
Thus, based on the above studies and predictions on 1-[4-chloro-1-(4-fluorophenyl) butyl]-4-fluorobenzene (3312-04-7) and it’s read across substances, it can be concluded that LD50 value is less than 10780 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation 1-[4-chloro-1-(4-fluorophenyl) butyl]-4-fluorobenzene (3312-04-7) can be “Not classified” for acute oral toxicity.
Justification for classification or non-classification
Thus, comparing this value with the criteria of CLP regulation 1-[4-chloro-1-(4-fluorophenyl) butyl]-4-fluorobenzene (3312-04-7) can be “Not classified” for acute oral toxicity.
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