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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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening tests
- 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:
- The Supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR tool box v.3.3
- 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 - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 0.2
- Sampling time:
- 28 d
- Remarks on result:
- other: other details not available
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) showed 0.20 % biodegradation in 28 days by BOD parameter and microorganisms as inoculum. This percent biodegradation value is very less so it is concluded that this test chemical is not readily biodegradable.
- Executive summary:
Biodegradability of test chemical is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) showed 0.20 % biodegradation in 28 days by BOD parameter and microorganisms as inoculum. This percent biodegradation value is very less so it is concluded that this test chemical is not readily biodegradable.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
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 "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 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 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 SN1 OR SN1 >> Alkylation
after metabolically formed carbenium ion species OR SN1 >> Alkylation
after metabolically formed carbenium ion species >> Polycyclic Aromatic
Hydrocarbon Derivatives OR SN1 >> Nucleophilic attack after carbenium
ion formation OR SN1 >> Nucleophilic attack after carbenium ion
formation >> N-Nitroso Compounds OR SN1 >> Nucleophilic attack after
nitrenium and/or carbenium ion formation OR SN1 >> Nucleophilic attack
after nitrenium and/or carbenium ion formation >> N-Nitroso Compounds 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, 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 >>
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
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 Not calculated by Biodeg BioHC
half-life (Biowin) ONLY
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 Does NOT Biodegrade Fast by
Biodeg probability (Biowin 6) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 7) ONLY
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 216
Da
Domain
logical expression index: "i"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 295
Da
Description of key information
Biodegradability of test chemical is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) showed 0.20 % biodegradation in 28 days by BOD parameter and microorganisms as inoculum. This percent biodegradation value is very less so it is concluded that this test chemical is not readily biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Predicted data for target compound1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) and supporting weight of evidence studies for its closest read across chemicals with log Kow as a primary descriptor were reviewed for the biodegradation endpoint which are summarized as below.
Biodegradability of test chemical is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) showed 0.20 % biodegradation in 28 days by BOD parameter and microorganisms as inoculum. This percent biodegradation value is very less so it is concluded that this test chemical is not readily biodegradable.
In another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) BIOWIN v4.10. The biodegradation potential of the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no. 3312 -04 -7) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzeneis expected to be not readily biodegradable.
In the supporting weight of evidence study from authoritative database ( j check 2017). The read across chemical 6-chloro-2-N-ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine ( 1912-24-9) was subjected to biodegradation test by taking activated sludge as a inoculums at 30 mg/L concentration . Biodegradation was analysed by using two parameters BOD and HPLC. The initial concentration of test chemical was 100 mg/L and study design is of standard type. After 4 weeks( 28 days) chemical 6-chloro-2-N-ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine showed 1% biodegradation by BOD and HPLC parameters. So it is concluded that the read across chemical 6-chloro-2-N-ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine is not readily biodegradable.
In another supporting weight of evidence study from same source as stated above biodegradation experiment was carried out for read across chemical (chlorodiphenylmethyl)benzene ( CAS no. 76-83-5) by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD and HPLC parameter. The initial concentration of test chemical was 100 mg/L and study design is of standard type. After 4 weeks (28 days) test chemical showed 0% biodegradation by BOD and HPLC. So it is concluded that read across chemical (chlorodiphenylmethyl)benzene is not readily biodegradable.
All the studies stated above showed same results i.e., test chemical is not readily biodegradable. Therefore on the basis of above results for target chemical1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) from ( EPI suite 2017 and OECD QSAR tool box v3.3 2017) and for its read across substances ( from authoritative database) it is concluded that the target chemical1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene is be expected to be not readily biodegradable.
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