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EC number: 215-885-0 | CAS number: 1443-80-7
- 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 microorganisms
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to microorganisms
- 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 QSAT toolbox version 3.3 and the QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using the OECD QSAR toolbox version .3.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material : 4'-Cyanoacetophenone
- Molecular formula : C9H7NO
- Molecular weight : 145.16 g/mol
- Smiles notation : CC(=O)c1ccc(C#N)cc1
- InChl : 1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
- Substance type: Organic
- Physical state: Solid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Tetrahymena pyriformis
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Test temperature:
- 20-22°C
- pH:
- 7.6 - 7.7
- Nominal and measured concentrations:
- Estimated data
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- other: IGC50
- Effect conc.:
- 555.036 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- not specified
- Basis for effect:
- other: Growth
- Remarks on result:
- other: Other details not known
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The IGC50 value was estimated to be 555.035 mg/l when 4'-Cyanoacetophenone exposed to Tetrahymena pyriformis for 48hrs.
- 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 eight closest read across substances, toxicity on Tetrahymena pyriformis was predicted for 4'-Cyanoacetophenone (1443-80-7). The IGC50 value was estimated to be 555.035 mg/l when 4'-Cyanoacetophenone exposed to Tetrahymena pyriformis for 48hrs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: IGC50
Estimation method: Takes average value from the 8 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 (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and ("n"
and (
not "o")
)
)
and "p" )
and ("q"
and "r" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aromatic compound OR Carbonyl
compound OR Ketone OR Nitrile by Organic functional groups, Norbert
Haider (checkmol) ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Acetylenic Carbon [#C] OR
Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon
[-CH3] OR Aromatic Carbon [C] OR Carbonyl, aliphatic attach [-C(=O)-] OR
Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach
[-C(=O)-] OR Cyano, aromatic attach [-C#N] OR Miscellaneous sulfide (=S)
or oxide (=O) OR Olefinic carbon [=CH- or =C<] by Organic functional
groups (US EPA) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aryl OR Ketone OR Nitrile OR
Overlapping groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aryl OR Ketone OR Nitrile by
Organic Functional groups ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "f"
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 Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> Acridone, Thioxanthone,
Xanthone and Phenazine Derivatives OR Non-covalent interaction >> DNA
intercalation >> Aminoacridine DNA Intercalators OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
OR Non-covalent interaction >> DNA intercalation >> Quinones OR Radical
OR Radical >> Radical mechanism by ROS formation OR Radical >> Radical
mechanism by ROS formation >> Acridone, Thioxanthone, Xanthone and
Phenazine Derivatives OR Radical >> Radical mechanism via ROS formation
(indirect) OR Radical >> Radical mechanism via ROS formation (indirect)
>> Fused-Ring Primary Aromatic Amines 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 metabolic
nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic
nitrenium ion formation >> Fused-Ring Primary Aromatic Amines OR SN2 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 >> Direct acting
epoxides formed after metabolic activation OR SN2 >> Direct acting
epoxides formed after metabolic activation >> Quinoline 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: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals OR Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Arenes OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic
(PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR
Michael addition >> Polarised Alkenes-Michael addition OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated ketones OR Schiff base formers OR Schiff base formers >>
Direct Acting Schiff Base Formers OR Schiff base formers >> Direct
Acting Schiff Base Formers >> Alpha-beta-dicarbonyl OR SN1 OR SN1 >>
Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Polycyclic
(PAHs) and heterocyclic (HACs) aromatic hydrocarbons-SN1 OR SN1 >>
Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic
nitro OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1
>> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as 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 >> alpha,beta-Carbonyl compounds
with polarized triple bond OR Michael Addition >> Polarised Alkenes OR
Michael Addition >> Polarised Alkenes >> Polarised Alkene - alkenyl
pyridines, pyrazines, pyrimidines or triazines OR Schiff base formation
OR Schiff base formation >> Schiff base formation with carbonyl
compounds OR Schiff base formation >> Schiff base formation with
carbonyl compounds >> Aldehydes OR SN2 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
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aromatic-H AND Cyanide /
Nitriles [-C#N] AND Ketone [-C-C(=O)-C-] AND Methyl [-CH3] by
Biodegradation fragments (BioWIN MITI)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Aromatic-CH OR Aromatic-CH3 OR
-CH2- [linear] OR Pyridine ring by Biodegradation fragments (BioWIN
MITI)
Domain
logical expression index: "p"
Similarity
boundary:Target:
CC(=O)c1ccc(C#N)cc1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.0632
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.15
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 eight closest read across substances, toxicity on Tetrahymena pyriformis was predicted for 4'-Cyanoacetophenone (1443-80-7). The IGC50 value was estimated to be 555.035 mg/l when 4'-Cyanoacetophenone exposed to Tetrahymena pyriformis for 48hrs.
Key value for chemical safety assessment
- EC50 for microorganisms:
- 555.035 mg/L
Additional information
Based on the various predicted data and experimental data for target chemical 4'-Cyanoacetophenone (1443-80-7) and experimental data for read across chemical studyhave been reviewed to determine the toxic nature of target chemical 4'-Cyanoacetophenone the studies are as mentioned below:
In the first predicted weight of evidence report for the 4'-Cyanoacetophenone (1443-80-7) from SSS (QSAR, 2017) toxicity study was carried out. Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the eight closest read across substances, toxicity on Tetrahymena pyriformis was predicted for 4'-Cyanoacetophenone (1443-80-7). The IGC50 value was estimated to be 555.035 mg/l when 4'-Cyanoacetophenone exposed to Tetrahymena pyriformis for 48hrs.
Similarly in the second weight of evidence study for the 4'-Cyanoacetophenone (1443-80-7) from Water Pollution Research Journal of Canada, 1991. The comparatively quick and low cost bioassay with Photobacterium phosphoreum, strain NRRL-B-11177 (Microtox3), occasionally also referred to as Vibrio fischerii, strain NRRL-B-11177 was used to assess the toxicity of 4 acetylbenzonitrile to aquatic bacteria. The luminescent bacterial bioassay requires only a short period of time, i.e. minutes. In terms of testing a broad range of different chemicals with many different modes of action, a somewhat longer assay time, i.e. 30 min, is preferred, mainly to ascertain that potential diffusion problems are eliminated at source. Normally the pT values for a particular chemical rarely vary much with exposure time. The most commonly used operating conditions are 15°C for the EC50tests with exposure times of 5 to 30 min. The pH of the test system can vary in the range of 5< pH <9 without great effect on the luminescence. The Effective Concentration causing 50% mortality of luminescent bacteria Photobacterium phosphereum was determine to be 51.5mg/l after 30 minutes exposure to 4 acetylbenzonitrile. Antibacterial activity of 3-Methoxyacetophenone was observed for microorganism determined by minimum inhibitory concentration using by two-fold dilution method. Hydrophobicity was observed for the bacteria more hydrophobic the bacterial cell, the greater is its affinity to the hydrocarbon, resulting in a transfer of cells from the aqueous suspension to the organic phase, leading to a reduction in the turbidity of the culture in the former. Optical density (OD) was measured at concentrations from 0.0 to 0.2ml. Bacteria were cultured in medium at mid-logarithmic phase and followed the protocol. OD was measured at 400 nm and cell-free buffer served as the blank.A plot was made between OD and different hexadecane concentrations. After experiment it was determined that the Minimum Inhibitory Concentration (MIC) of Bacillus subtilis NCIM 2718 and Salmonella typhi NCIM2501 for 3-Methoxyacetophenone (586-37-8) was determined as 0.0629 mg/l.
Similarly in the third weight of evidence study for the read across chemical (586-37-8) (From Chemical Biology & Drug Design, 2008). Antibacterial activity of 3-Methoxyacetophenonewas observed for microorganism determined by minimum inhibitory concentration using by two-fold dilution method. Hydrophobicity was observed for the bacteria more hydrophobic the bacterial cell, the greater is its affinity to the hydrocarbon, resulting in a transfer of cells from the aqueous suspension to the organic phase, leading to a reduction in the turbidity of the culture in the former. Optical density (OD) was measured at concentrations from 0.0 to 0.2ml. Bacteria were cultured in medium at mid-logarithmic phase and followed the protocol. OD was measured at 400 nm and cell-free buffer served as the blank. A plot was made between OD and different hexadecane concentrations. After experiment it was determined that the Minimum Inhibitory Concentration (MIC) of Bacillus subtilis NCIM 2718 and Salmonella typhi NCIM2501 for 3-Methoxyacetophenone (586-37-8) was determined as 0.0629 mg/l.
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