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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
Skin Irritation:
The dermal irritation potential of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: 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:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- 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:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- semiocclusive
- Preparation of test site:
- shaved
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.5 g
- Duration of treatment / exposure:
- 4 hours
- Observation period:
- 72 hours
- Number of animals:
- 3
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was estimated to be not irritating to the skin of New Zealand White rabbits.
- Executive summary:
The dermal irritation potential of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
and ("b"
and (
not "c")
)
)
and ("d"
and (
not "e")
)
)
and "f" )
and ("g"
and (
not "h")
)
)
and "i" )
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and "o" )
)
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 >> 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 Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Activated haloarenes OR High reactive >> alpha,beta-carbonyl
compounds with polarized multiple bonds OR High reactive >> Vinyl
pyridines OR Low reactive OR Low reactive >> Primary haloalkanes OR
Moderate reactive OR Moderate reactive >> Activated 1,3,5-triazine
derivatives by DPRA Cysteine peptide depletion
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (with extensions) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Nucleophilic
addition to pyridonimine tautomer of aminopyridoindoles or
aminopyridoimidazoles OR AN2 >> Nucleophilic addition to pyridonimine
tautomer of aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic
Aromatic Amines OR Radical mechanism OR Radical mechanism >> ROS
generation and direct attack of hydroxyl radical to the C8 position of
nucleoside base OR Radical mechanism >> ROS generation and direct attack
of hydroxyl radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines OR SE reaction (CYP450-activated
heterocyclic amines) OR SE reaction (CYP450-activated heterocyclic
amines) >> Direct attack of arylnitrenium cation to the C8 position of
nucleoside base OR SE reaction (CYP450-activated heterocyclic amines) >>
Direct attack of arylnitrenium cation to the C8 position of nucleoside
base >> Heterocyclic Aromatic Amines OR SR reaction
(peroxidase-activated heterocyclic amines) OR SR reaction
(peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base OR SR
reaction (peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines by Protein binding alerts for Chromosomal
aberration by OASIS v1.1
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Metalloids by Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Known precedent reproductive and
developmental toxic potential OR Toluene and small alkyl toluene
derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 5.21
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 6.48
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: 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:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- 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:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.1ml
- Duration of treatment / exposure:
- 24 hours
- Observation period (in vivo):
- 24,48 and 72 hours
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 3
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was estimated to be not irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 7 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" )
)
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 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 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 >> 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 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 Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Metalloids by Groups of elements
Domain
logical expression index: "g"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.53
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 9.45
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies, 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo and in vitro experiments along with predicted data for target chemical and its functionally similar read across substances, 3,3'-(1,4-Phenylene)bis(5,6-diphenyl-1,2,4-triazine) [CAS: 55514-22-2] and Terphenyl [CAS: 26140-60-3]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene. It was estimated that 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was not irritating to skin of New Zealand White rabbits.
This result is supported by the experimental study summarized in Scientific Committee on Consumer Safety - SCCS, OPINION ON UV filter S86 - Phenylene bis-diphenyltriazine ; 2015, for thefunctionally similar read across substance, 3,3'-(1,4-Phenylene)bis(5,6-diphenyl-1,2,4-triazine) [CAS: 55514-22-2]. The test was performed according to the Guidelines mentioned inAnnex IB.40, Directive 2000/33/CE from the Commission, April 25th 2000. 3 repeated applications of10% test chemical in paraffin was done to the0.5 cm2 Reconstituted Human Epidermis (RHE) made from Human Normal Keratinocytes (SkinethicTM). Abdominal skin from a 48-year-old woman was used. The treatment was continued for 20 hours.5% SDS in water and Crème reparatrice cicalfate, Avéne Laboratory, batch F2268, pure were used as positive and negative controls respectively. The MTT method was used for in vitro cytotoxicity testing. An MTT direct-interaction test was made before the main test on reconstructed epidermis.
The test chemical did not interact with MTT. 3,3'-(1,4-Phenylene)bis(5,6-diphenyl-1,2,4-triazine) does not reduce MTT in a specific way. At the concentration of 10%, the cell viability was 100%. Hence,3,3'-(1,4 -Phenylene)bis(5,6-diphenyl-1,2,4-triazine) was considered not a skin irritant.
These results are also supported by the experimental study summarized in IUCLID Dataset, EUROPEAN COMMISSION – European Chemicals Bureau, last updated 2000;for thefunctionally similar read across substance, Terphenyl [CAS: 26140-60-3]. The study was performed according to Younger Laboratory Method. Terphenyl was applied to rabbit skin and observed for signs of irritation (dose, duration and number of animals not specified).Terphenyl did not cause any irritation to rabbit skin.
Hence, terphenyl can be considered not irritating to rabbit skin.
Based on the available data for the target as well as it read across substances;and applying the weight of evidence approach, it can be concluded that1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was not irritating to skin.Comparing the above annotations with the criteria of CLP regulation,1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene can be classified under the category “Not Classified”.
Eye Irritation:
In different studies, 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo and in vitro experiments along with predicted data for the functionally similar read across substances, Isopropyl biphenyl [CAS: 25640-78-2] and Alkanes C14-17, chloro [CAS: 85535 -85-9]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene. It was estimated that1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was not irritating to eyes of New Zealand White rabbits.
This result is supported by the experimental study summarized in OTS0206598, NTRL report, Last updated 1984, forthe functionally similar read across substance, Isopropyl biphenyl [CAS: 25640-78-2]. Undiluted isopropyl biphenyl was instilled into the eyes of rabbits. Some eyes were washed and some remained unwashed throughout the study (number of animals and duration not mentioned). The treated eyes were observed for signs of irritation.
Undiluted isopropyl biphenyl was essentially not irritating to unwashed and washed eyes of rabbits.
Hence, isopropyl biphenyl can be considered not irritating to eyes.
These results are also supported by the experimental study summarized in IUCLID dataset, EUROPEAN COMMISSION – European Chemicals Bureau, last updated 2000;forthe functionally similar read across substance, Alkanes C14-17, chloro [CAS: 85535-85-9]. Alkanes C14-17, chloro was instilled in to rabbit eyes and observed for signs of irritation (dose, duration and number of animals not specified).Alkanes C14-17, chloro did not cause any irritation to rabbit eyes.
Hence, Alkanes C14-17, chloro can be considered not irritating to rabbit eyes.
Based on the available data for the target as well as it read across substances;and applying the weight of evidence approach, it can be concluded that1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene was not irritating to eyes.Comparing the above annotations with the criteria of CLP regulation,1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene can be classified under the category “Not Classified”.
Justification for classification or non-classification
Based on the available information, 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene is not likely to cause any irritation to eyes and skin.
Hence,1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene can be classified under the category “Not Classified” as per CLP regulation.
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