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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
The skin sensitization potential of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (3312-04-7) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (3312-04-7) was predicted to be not sensitizing to the skin female Dunkin-Hartley guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- Remarks:
- in vivo
- 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:
- OECD Guideline 406 (Skin Sensitisation)
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3, 2017
- GLP compliance:
- not specified
- Type of study:
- Buehler test
- 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:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- female
- Details on test animals and environmental conditions:
- No data available
- No. of animals per dose:
- Total:30
test group:20
Control :10 - Details on study design:
- No data available
- Challenge controls:
- No data available
- Positive control substance(s):
- not required
- Statistics:
- No data available
- Positive control results:
- No data available
- Reading:
- 1st reading
- Group:
- test chemical
- Dose level:
- 25%
- No. with + reactions:
- 0
- Total no. in group:
- 20
- Clinical observations:
- no skin sensitization reaction observed
- Remarks on result:
- other: no skin sensitization reaction observed
- Interpretation of results:
- other: Not sensitizing
- Conclusions:
- The skin sensitization potential of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (3312-04-7) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (3312-04-7) was predicted to be not sensitizing to the skin female Dunkin-Hartley guinea pig.
- Executive summary:
The skin sensitization potential of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (3312-04-7) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (3312-04-7) was predicted to be not sensitizing to the skin female Dunkin-Hartley guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
((("a"
and ("b"
and (
not "c")
)
)
and "d" )
and ("e"
and "f" )
)
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 >> 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 P450-mediated metabolic activation 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 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Quinoline Derivatives 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 an activated carbon
atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline 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"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.03
Domain
logical expression index: "f"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 7.41
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
In different studies,1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(3312-04-7) has been investigated for potential of skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pig for target chemical1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(3312-04-7) and its structurally similar read across substances3-chloropropyl)triethoxysilane(5089-70-3) and Alkanes C14-17, chloro(85535-85-9),the predicted data using the OECD QSAR toolbox has also been compared with the experimental data of read across.
The skin sensitization potential of1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(3312-04-7) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the five closest read across substances1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(3312-04-7) was predicted to be not sensitizing to the skin of female Dunkin-Hartley guinea pig.
The experimental study conducted byOECD HPV SIDS(OECD HPV Chemical Programme, SIDS Dossier approved at SIAM 30, 20-22 April 2010) to evaluate the skin sensitizing potential of read across substance3-chloropropyl)triethoxysilane(5089-70-3) in guinea pig.The skin sensitization study of3-chloropropyl)triethoxysilane (5089-70-3)was performed byGuinea pig maximisation testin 15Male albino SPF guinea pigs.. An additional 5 animals served as the negative control group; a positive control group was not included in the study.In induction phase,1stinduction given using 5% concentration inpropylene glycol by intradermal route while in 2ndinduction done by using 10% concentration in Vaseline by topical application.Freund's Complete Adjuvant (FCA) also used in induction phase. In challenge phase, test substance 5% concentration in Vaseline applied topically. Freund's Complete Adjuvant (FCA ) produced erythema, slight edema
while 5% test substance in propylene glycol produced erythema, slight edema and
abscesses and 5% test substance in PG + FCA: erythema and slight edema
and abscesses. In second induction the 10% test substance in Vaseline induced neither erythema nor edema in the test animals upon topical application in the induction phase of the study. No skin sensitizing reaction observed after challenge application .Hence it is considered that3-chloropropyl)triethoxysilane (5089-70-3)was not skin sensitizing in guinea pig byGuinea pig maximization test.Also it is further supported by experimental study conducted byEuropean Chemicals Agency (ECHA)(European Union Risk Assessment Report - Alkanes, C14-17, Chloro,February 2008) to evaluate the skin sensitizing potential of read across substanceD and C Violet No. 2(81-48-1) in guinea pig.The skin sensitization study ofAlkanes C14-17, chloro(85535-85-9)was performed byGuinea pig maximisation test in 20guinea pigs.. An additional 10 animals served as the control group.In induction phase,1stinduction given using 20% concentration inmaize oil by intradermal route while in 2ndinduction done by using undiluted test material by topical applicationis most likely to be related to pre-treatmentFreund's Complete Adjuvant (FCA) in induction phaseproducing "intense, sometimes haemorrhagic, purulent inflammation in treated group.In challenge phase, undiluted test material was applied topically for 48hr. After 48hr 1/20 test group and 1/10 control group showsscores of 1 and 3 respectively. Then re-challengetest substance50% test material in maize oil wasapplied topically for 48 hr.No indication of skin sensitization was observed.Hence it is considered thatAlkanes C14-17, chloro(85535-85-9)was not skin sensitizing in guinea pig byGuinea pig maximisation test.
Thus based on the above predictions on1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(3312-04-7)as well as its read across and applying weight of evidence, it can be concluded that 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(3312-04-7)is not a skin sensitizer.
Thus comparing the above annotations with the criteria of CLP regulation, 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(3312-04-7) can be considered as not classified for skin sensitization
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Thus comparing the above annotations with the criteria of CLP regulation, 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(3312-04-7) can be considered as not classified for skin sensitization.
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