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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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 version.3.3 and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- GLP compliance:
- 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 - Analytical monitoring:
- no
- Vehicle:
- no
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 124.54 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Remarks on result:
- other: not toxic
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the short term toxicity on aquatic invertebrate predicted for 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7). Effect concentration i.e EC50 value estimated to be 124.54 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) likely to be not toxic to aquatic invertebrates, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the short term toxicity on aquatic invertebrate predicted for 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7). Effect concentration i.e EC50 value estimated to be 124.54 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) likely to be not toxic to aquatic invertebrates, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and "i" )
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and "q" )
)
Domain
logical expression index: "a"
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
Domain
logical expression index: "b"
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 by OASIS v1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> SN2 reaction at
sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl
halides by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Class 1 (narcosis or baseline
toxicity) by Acute aquatic toxicity classification by Verhaar (Modified)
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 by OASIS v1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> (Thio)Acyl and (thio)carbamoyl halides and
cyanides OR Acylation >> Direct acylation involving a leaving group >>
Carbamates OR Acylation >> Ester aminolysis or thiolysis OR Acylation
>> Ester aminolysis or thiolysis >> Carbamates OR AN2 OR AN2 >> Michael
addition to activated double bonds OR AN2 >> Michael addition to
activated double bonds >> alpha,beta-Unsaturated Carbonyls and Related
Compounds OR AN2 >> Michael type nucleophilic addition and Schiff base
formation OR AN2 >> Michael type nucleophilic addition and Schiff base
formation >> Halogenated Vicinal Hydrocarbons OR AN2 >> Michael-type
addition to activated double bonds in vinyl pyridines OR AN2 >>
Michael-type addition to activated double bonds in vinyl pyridines >>
Ethenyl Pyridines OR AN2 >> Michael-type addition to quinoid structures
OR AN2 >> Michael-type addition to quinoid structures >> N-Substituted
Aromatic Amines OR AN2 >> Michael-type addition to quinoid structures
>> Substituted Phenols OR AN2 >> Nucleophilic addition to pyridonimine
tautomer of aminopyridoindoles or aminopyridoimidazoles (hypothesized)
OR AN2 >> Nucleophilic addition to pyridonimine tautomer of
aminopyridoindoles or aminopyridoimidazoles (hypothesized) >>
Heterocyclic Aromatic Amines OR Michael addition OR Michael addition >>
Michael addition on conjugated systems with electron withdrawing group
OR Michael addition >> Michael addition on conjugated systems with
electron withdrawing group >> Conjugated systems with electron
withdrawing groups OR Michael addition >> Michael addition on polarised
Alkenes OR Michael addition >> Michael addition on polarised Alkenes >>
Polarised Alkene - alkenyl pyridines, pyrazines, pyrimidines or
triazines OR No alert found OR Nucleophilic addition OR Nucleophilic
addition >> Addition to carbon-hetero double bonds OR Nucleophilic
addition >> Addition to carbon-hetero double bonds >> Ketones OR Radical
reactions OR Radical reactions >> Free radical formation OR Radical
reactions >> Free radical formation >> Organic peroxy compounds OR
Radical reactions >> ROS Generation OR Radical reactions >> ROS
Generation >> Sterically Hindered Piperidine Derivatives OR Radical
reactions >> ROS generation and direct attack of hydroxyl radical to the
C8 position of nucleoside base OR Radical reactions >> 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 SN2 >> Nucleophilic
substitution at sp3 carbon atom >> alpha-Activated haloalkanes OR SN2
>> Nucleophilic substitution on benzilyc carbon atom OR SN2 >>
Nucleophilic substitution on benzilyc carbon atom >> alpha-Activated
benzyls OR SN2 >> Nucleophilic type substitution together with
ring-opening of an episulfonium ion intermediate OR SN2 >> Nucleophilic
type substitution together with ring-opening of an episulfonium ion
intermediate >> Halogenated Vicinal Hydrocarbons OR SN2 >> Ring opening
SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines
and Sulfuranes OR SN2 >> Ring opening SN2 reaction >> Mustard compounds
OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated aryl
and heteroaryl compounds OR SNAr >> Nucleophilic aromatic substitution
on activated aryl and heteroaryl compounds >> Activated aryl and
heteroaryl compounds OR SNVinyl OR SNVinyl >> SNVinyl at a vinylic (sp2)
carbon atom OR SNVinyl >> SNVinyl at a vinylic (sp2) carbon atom >>
Vinyl type compounds with electron withdrawing groups 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 by OASIS v1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> SN2 reaction at
sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl
halides by Protein binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found OR SN2 >> SN2
reaction at sp3 carbon atom >> beta-Halo ethers OR SN2 >> SN2 reaction
at sp3 carbon atom >> Phosphates by Protein binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Slow by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No Data by Ultimate biodeg
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as 10 to 100 days by Ultimate biodeg
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 17
- Halogens Cl AND Group 17 - Halogens F AND Group 17 - Halogens
F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group 17 - Halogens Br by
Chemical elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 17
- Halogens Cl AND Group 17 - Halogens F AND Group 17 - Halogens
F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Group 16 - Oxygen O by Chemical
elements
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.38
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 7.41
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the short term toxicity on aquatic invertebrate predicted for 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312 -04-7). Effect concentration i.e EC50 value estimated to be 124.54 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) likely to be not toxic to aquatic invertebrates, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 124.54 mg/L
Additional information
Following two studies for the target and read across chemical includes predicted data from OECD QSAR toolbox and experimental data from peer reviewed journal to conclude the aquatic invertebrate toxicity for 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312 -04-7) is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the short term toxicity on aquatic invertebrate predicted for 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312 -04-7). Effect concentration i.e EC50 value estimated to be 124.54 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) likely to be not toxic to aquatic invertebrates, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
The above predicted study is supported by the experimental study of read across chemical 1-chlorobutane (CAS: 109 -69 -3) from water research 1989. suggests that The Effective concentration EC50 to 50% of 5 Daphnia magna 48 h is 3020 mg/l. In the case of defined concentrations of a substance, a specific percentage 50% of daphnids was incapable of swimming at the end of the test period. It can be concluded from the value that the 1-chlorobutane is not toxic to the aquatic environment.
Thus based on the effect concentrations which is in the range 124.54 mg/l to 3020 mg/l give the conclusion that test substance 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and can be considered to be“not classified”as per the CLP classification criteria.
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