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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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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):
- Scenedesmus sp.
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 72 h
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 115.98 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Population
- 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 toxicity on algae was predicted 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7). Effect concentration i.e EC50 value was estimated to be 115.98 mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) was likely to be not toxic to aquatic algae, 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 toxicity on algae was predicted 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7). Effect concentration i.e EC50 value was estimated to be 115.98 mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) was likely to be not toxic to aquatic algae, 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 "f" )
and ("g"
and (
not "h")
)
)
and "i" )
and "j" )
and ("k"
and "l" )
)
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 Does NOT Biodegrade Fast by
Biodeg probability (Biowin 5) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (Kb, pH 8)(Hydrowin) ONLY
Domain
logical expression index: "g"
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: "h"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N by
Chemical elements
Domain
logical expression index: "i"
Similarity
boundary:Target:
Fc1ccc(C(CCCCl)c2ccc(F)cc2)cc1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "j"
Similarity
boundary:Target:
Fc1ccc(C(CCCCl)c2ccc(F)cc2)cc1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.18
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 6.13
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 toxicity on algae was predicted 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7). Effect concentration i.e EC50 value was estimated to be 115.98 mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) was likely to be not toxic to aquatic algae, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 115.98 mg/L
Additional information
Following three studies of target chemical and read across chemical includes predicted data and experimental data to conclude the aquatic algae and cyanobacteria toxicity of 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) are summarized below:
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 toxicity on algae was predicted 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7). Effect concentration i.e EC50 value was estimated to be 115.98 mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) was likely to be not toxic to aquatic algae, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
The above predicted data is supported by the experimental data of read across 2-chloropropane (CAS: 75-29-6) from chemosphere 1994, indicates that The Effective concentration to 50% of Scenedesmus subspicatus is 870 g/mol. Considering Population changes effects, It can be concluded that the 2-chloropropane is not toxic to aquatic algae.
Similar experimental study available for another read across Bromocyclen (CAS: 1715-40-8), from Munch.Beitr.Abwasser-, Fisch.- Flussbiol. 1997 suggests that The Effective concentration EC50 to 50% of Scenedesmus Subspicatus (Green algae) at 72 his >100 mg/l. IT can be concluded from the value that the Bromocyclen is not toxic to the aquatic environment.
Thus based on the effect concentrations which is in the range > 100 mg/l to 870 mg/Lgive the conclusion that test substance 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) was likely to be not toxic to aquatic algae at environmentally relevant concentrations and can be considered to be“not classified”as per the CLP classification criteria.
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