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EC number: 248-890-1 | CAS number: 28188-41-2
- 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 atttached.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- The prediction was done by using OECD QSAR tool box v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material: α-bromo-m-toluonitrile
- IUPAC name: 3-(bromomethyl)benzonitrile
- Molecular formula: C8H6BrN
- Molecular weight: 196.046 g/mol
- Smiles: N#Cc1cc(CBr)ccc1
- Inchi: 1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
- Substance type: Organic
- Physical state : Solid crystalline powder (Off white) - 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:
- 9.113
- Sampling time:
- 28 d
- Remarks on result:
- other: other details not available
- Details on results:
- Percent biodegrdation of test chemical 3-(bromomethyl)benzonitrile was estimated to be 9.1125 % by considering BOD as parameter in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- Percent biodegrdation of test chemical 3-(bromomethyl)benzonitrile was estimated to be 9.1125 % by considering BOD as parameter and microorganisms as inoculum in 28 days.
- Executive summary:
Biodegradability of test chemical 3-(bromomethyl)benzonitrile was estimated by using OECD QSAR tool box v3.3 and eight closest read across chemicals with log Kow as primary descriptor. Percent biodegrdation of test chemical 3-(bromomethyl)benzonitrile was estimated to be 9.1125 % by considering BOD as parameter and microorganisms as inoculum in 28 days. Based on the percent biodegradability 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 8 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" or "d" or "e" )
and "f" )
and "g" )
and ("h"
and (
not "i")
)
)
and "j" )
and "k" )
and "l" )
and ("m"
and (
not "n")
)
)
and ("o"
and "p" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Benzyl Halides by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl
halides OR SN2 >> SN2 reaction at sp3 carbon atom >> alpha-Halobenzyls
(and related cyano, sulfate and sulphonate subs. chem.) by Protein
binding by OECD ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> Nucleophilic
substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at
sp3 carbon atom >> Alkyl halides OR SN2 >> Nucleophilic substitution on
benzilyc carbon atom OR SN2 >> Nucleophilic substitution on benzilyc
carbon atom >> alpha-Activated benzyls by Protein binding by OASIS v1.3
ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 at an sp3
Carbon atom OR 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 AN2 OR AN2 >> Shiff base
formation for aldehydes OR AN2 >> Shiff base formation for aldehydes >>
Haloalkane Derivatives with Labile Halogen OR SN2 OR SN2 >> Acylation
involving a leaving group OR SN2 >> Acylation involving a leaving group
>> Haloalkane Derivatives with Labile Halogen OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom >> Haloalkane Derivatives
with Labile Halogen by DNA binding by OASIS v.1.3 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 5) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Not classified by Oncologic
Primary Classification
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alpha, beta-Haloether Reactive
Functional Groups by Oncologic Primary Classification
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 126
Da
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 237
Da
Description of key information
Biodegradability of test chemical 3-(bromomethyl)benzonitrile was estimated by using OECD QSAR tool box v3.3 and eight closest read across chemicals with log Kow as primary descriptor. Percent biodegrdation of test chemical 3-(bromomethyl)benzonitrile was estimated to be 9.1125 % by considering BOD as parameter and microorganisms as inoculum in 28 days. Based on the percent biodegradability 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
Two different predicted data studies for target chemical3-(bromomethyl)benzonitrile and experimental studies for its closest read across chemical with log Kow as primary descriptor have been studied for biodegradation in water endpoint and their results are summarized below.
In first weight of evidence study the Biodegradability of test chemical 3-(bromomethyl)benzonitrile was estimated by using OECD QSAR tool box v3.3 and eight closest read across chemicals with log Kow as primary descriptor. Percent biodegradation of test chemical 3-(bromomethyl)benzonitrile was estimated to be 9.1125 % by considering BOD as parameter and microorganisms as inoculum in 28 days. Based on the percent biodegradability it is concluded that this test chemical is not readily biodegradable.
In another weight of evidence study the Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the test compound 3-(bromomethyl)benzonitrile (CAS no. 28188 -41 -2) 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 3-(bromomethyl)benzonitrile is expected to be not readily biodegradable.
The supporting weight of evidence study was done from authoritative database (J Check, 2017) for read across chemical 1-(chloromethyl)-4-nitrobenzene (CAS no. 100-14-1) in this study the read across chemical was subjected to biodegradation test by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD and HPLC parameters. The initial concentration of read across chemical was 100 mg/L. After 4 weeks (28 days)read across chemical1-(chloromethyl)-4-nitrobenzene showed 0.0% biodegradation by HPLC parameter and 51 % biodegradation by HPLC parameter using activated sludge as inoculum in 28 days. Based on percent biodegradability by BOD parameter it is concluded that this test chemical is not biodegradable.
Similarly another supporting experimental weight of study was done from same source as mentioned in above study (J check, 2017) for another read across chemical 1,2-dichloro-4-(chloromethyl)benzene (CAS no. 102-47-6) In this study the read across chemical was subjected to biodegradation test by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD, TOC and GC parameters. The initial concentration of read across chemical was 100 mg/L. After 4 weeks (28 days) the read across chemical 1,2-dichloro-4-(chloromethyl)benzene showed 0.0% biodegradation by BOD and TOC parameter and 90 % biodegradation by GC parameter in 28 days. On the basis of percent biodegradation by BOD and TOC parameter it is concluded that test chemical 1,2-dichloro-4-(chloromethyl)benzene is not readily biodegradable.
On the basis of all the studies mentioned above biodegradation value by BOD parameter obtained was less than 10 % therefore it is concluded that target chemical 3-(bromomethyl)benzonitrile (CAS no. 28188 -41 -2) is expected to be not readily biodegradable in 28 days.
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