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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
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:
- 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) - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- 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.:
- 250.08 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- 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 to invertebrate was predicted 3-(bromomethyl)benzonitrile (CAS: 28188-41-2) EC50 intoxication value was estimated to be 250.08 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 3-(bromomethyl)benzonitrile (CAS: 28188-41-2) was likely to be not toxic to invetebrates.
- 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 to invertebrate was predicted 3-(bromomethyl)benzonitrile (CAS: 28188-41-2) EC50 intoxication value was estimated to be 250.08 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 3-(bromomethyl)benzonitrile (CAS: 28188-41-2) was likely to be not toxic to invetebrates.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
or "b" or "c" or "d" or "e" )
and "f" )
and ("g"
and (
not "h")
)
)
and "i" )
and "j" )
and ("k"
and (
not "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 SN2 AND SN2 >> Nucleophilic
substitution at sp3 carbon atom AND SN2 >> Nucleophilic substitution at
sp3 carbon atom >> Alkyl halides AND SN2 >> Nucleophilic substitution
on benzilyc carbon atom AND SN2 >> Nucleophilic substitution on benzilyc
carbon atom >> alpha-Activated benzyls by Protein binding by OASIS v1.3
ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Extremely reactive (GSH) OR
Extremely reactive (GSH) >> 2-bromo dinitriles (SN2) OR Slightly
reactive (GSH) OR Slightly reactive (GSH) >> Substituted haloacetamides
(SN2) by Protein binding potency
Domain
logical expression index: "i"
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: "j"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 17 - Halogens Br AND Group 17 - Halogens
F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Group 16 - Oxygen O by Chemical
elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkyl halide AND Aryl AND Benzyl
AND Nitrile by Organic Functional groups
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Perhalogenated carbons
derivatives by Organic Functional groups
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.18
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.56
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 to invertebrate was predicted 3-(bromomethyl)benzonitrile (CAS: 28188-41-2) EC50 intoxication value was estimated to be 250.08 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 3-(bromomethyl)benzonitrile (CAS: 28188-41-2) was likely to be not toxic to invetebrates.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 250.08 mg/L
Additional information
Following studies include the predicted data and experimental study for the target chemical and structurally similar read across to conclude the toxicity extent of 3-(bromomethyl)benzonitrile (CAS: 28188-41-2) towards invertebrate 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 toxicity to invertebrate was predicted 3-(bromomethyl)benzonitrile (CAS: 28188-41-2) EC50 intoxication value was estimated to be 250.08 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 3-(bromomethyl)benzonitrile (CAS: 28188-41-2) was likely to be not toxic to invetebrates.
The predicted data for the target chemical is supported by the experimental study of structurally similar read aross 1 -chlorobutane (CAS: 109 -69 -3) from the publication Water Research 1989, suggests that the Short-term toxicity to aquatic invertebrates test was carried out according to the EU method C 2 (Acute toxicity to Daphnia). Test was carried out with 6 to 24 hr aged Daphnia magna under static condition at Hardness: 2.4 mmol/L, Test temp: 20 °C, pH: Test begin: 8.0 ± 0.2Test end: >7 and Dissolved oxygen: >4.0 mg/L O2.
The test vessels were two 50 ml beakers and for volatile or strongly smelling substances, two 50 ml bottles with ground-glass stoppers, each with 20 ml useful capacity. Two parallel preparations were made for each concentration step. Loading amounted to one test animal per 2 ml test medium as ten 6-24 h old daphnids were placed in each test and control vessel, i.e. 20 animals per concentration step. After a test period of 24 h and again after 48 h, the number of animals in the control and test solutions that could still swim were counted.
The Effective concentration EC50 to 50% of Daphnia magna for 1-chlorobutane in 48 h is 3020 mg/L. It can be concluded form the value that the 1-chlorobutane is no toxic to the aquatic environment and can be considered as “not classified” as per the classification criteria for aquatic environment.
Similar supporting exeprimental study of another structurally similar read aross 1,1,2 -trichloroethane (CAS:79 -00 -5) from the publication Archives of Environmental Contamination and Toxicology 1983, also suggests that the Acute bioassay was carried for 1,1,2-trichloroethane on daphnia magna for 48 hr to study the effects on aquatic invertebrate. The test was carried out with 5 Daphnia magna at under static conditions and the test conditions were Hardness: 44.7 (43.5 TO 47.5) mg/L CaCO3, Test temp: 20 C, pH: 7.0 TO 7.5 and Dissolved oxygen: 4.1 TO 8.4 mg/L
Test containers were 200 ml Erlenmeyer flasks filled to 200 or 160 ml for unfed and fed tests, respectively. The food concentration was 20 rag/ L dry wt. (trout chow and yeast). The flasks were stoppered with foil wrapped, neoprene stoppers. Four replicates with five animals each were used for the control and six toxicant levels.
Lethal concentration to 50% of Daphnia magna in 48 hr is 170 mg/L. It can be concluded from the value that the 1,1,2-trichloroethane is no toxic to the aquatic invertebrate and can be considered as “not classified” as per the classification criteria for aquatic environment.
Thus based on the effect concentrations which is in the range 170 mg/l to 3020 mg/l give the conclusion that test substance 3-(bromomethyl)benzonitrile (CAS: 28188-41-2) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be“not classified”as per the CLP classification criteria.
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