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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
Endpoint summary
Administrative data
Description of key information
Acute oral toxicity:
Acute oral toxicity dose (LD50) of 4'-Cyanoacetophenone (1443-80-7) was predicted based on OECD QSAR toolbox 1550 mg/kg bw and different studies available on structurally similar read across substances 4'-Methylacetophenone (122-00-9) 1400 mg/kg bw and Benzonitrile (100-47-0) 800 mg/kg bw. All these studies concluded that the LD50 value is between 300-2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 4'-Cyanoacetophenone can be classified as category IV of acute oral toxicity.
Acute Inhalation toxicity:
Acute Inhalation toxicity dose (LC50) of 4'-Cyanoacetophenone (1443-80-7) was predicted based on OECD QSAR toolbox 512 mg/L air, and different studies available for the structurally similar read across substance Benzonitrile (100-47-0) 38600 mg/m3 and closely related read across substance Acetone (67-64-1) 50100 mg/m3. All these studies concluded that the LC50 value is greater than 5 mg/L air. Thus, comparing this value with the criteria of CLP regulation, 4'-Cyanoacetophenone can be classified as category V of acute inhalation toxicity.
Acute Dermal toxicity:
Acute Dermal toxicity dose (LD50) for 4'-Cyanoacetophenone (1443-80-7) was predicted based on OECD QSAR toolbox 3174 mg/kg bwand differentstudies available on structurally similar read across substances 4'-Methylacetophenone (122-00-9) >2000 mg/kg bw and Acetophenone (98-86-2) 16400 mg/kg bw. All these studies concluded that the LD50 value is>2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 4'-Cyanoacetophenone can be classified as category V of acute dermal toxicity.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name: 4-Acetylbenzonitrile
InChI:1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
SMILES:CC(=O)c1ccc(C#N)cc1
Molecular Formula: C9H7NO
Molecular Weight: 145.16 g/mole - Species:
- rat
- Strain:
- Wistar
- Sex:
- female
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- not specified
- Details on oral exposure:
- not specified
- Doses:
- 1550 mg/kg
- No. of animals per sex per dose:
- not specified
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- female
- Dose descriptor:
- LD50
- Effect level:
- 1 550 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality observed.
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 4 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 1550 mg/kg bw, when Wistar female rats were treated with 4-Acetylbenzonitrile (1443-80-7) via oral gavage route.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 4-Acetylbenzonitrile (1443-80-7). The LD50 was estimated to be 1550 mg/kg bw, when Wistar female rats were treated with 4-Acetylbenzonitrile (1443-80-7) via oral gavage route.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
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 (
not "f")
)
)
and "g" )
and "h" )
and ("i"
and (
not "j")
)
)
and "k" )
and "l" )
and ("m"
and "n" )
)
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 Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 OR Non
binder, non cyclic structure by Estrogen Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Epoxides(=oxiranes) by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Aryl AND Ketone AND Nitrile by
Organic Functional groups ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Aryl AND Ketone AND Nitrile by
Organic Functional groups ONLY
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4.77
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.36
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 1 550 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.3
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- 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 predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name: 4'-Cyanoacetophenone
InChI:1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
SMILES:CC(=O)c1ccc(C#N)cc1
Molecular Formula: C9H7NO
Molecular Weight: 145.16 g/mole - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- inhalation
- Type of inhalation exposure:
- whole body
- Vehicle:
- not specified
- Remark on MMAD/GSD:
- not specified
- Details on inhalation exposure:
- not specified
- Analytical verification of test atmosphere concentrations:
- not specified
- Duration of exposure:
- 4 h
- Remarks on duration:
- not specified
- Concentrations:
- 512 mg/L air
- No. of animals per sex per dose:
- not specified
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male
- Dose descriptor:
- LC50
- Effect level:
- 512 mg/L air
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Body weight:
- not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LC50 was estimated to be 512 mg/L air, when Sprague-Dawley male rats were exposed with 4-Acetylbenzonitrile for 4 h of exposure period by inhalation to whole body.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute inhalation toxicity was estimated for 4-Acetylbenzonitrile (1443-80-7). The LC50 was estimated to be 512 mg/L air, when Sprague-Dawley male rats were exposed with 4-Acetylbenzonitrile for 4 h of exposure period by inhalation to whole body.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LC50
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 (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and "u" )
and ("v"
and "w" )
)
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 >> 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 SN2 OR
SN2 >> Alkylation, direct acting epoxides and related OR SN2 >>
Alkylation, direct acting epoxides and related >> Epoxides and
Aziridines 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 by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> (Thio)Acyl and (thio)carbamoyl halides and
cyanides OR 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 >> Cyanoalkenes OR Schiff base formation OR Schiff base formation
>> Direct acting Schiff base formers OR Schiff base formation >> Direct
acting Schiff base formers >> 1,2-Dicarbonyls and 1,3-Dicarbonyls by
Protein binding by OASIS v1.3
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "l"
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 >>
alpha-Haloalkenes (and related cyano, sulfate and sulfonate subs. chem.)
by Protein binding by OECD
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkyl and vinyl nitriles< C6
atoms- sub category 25 (c, d) OR Known precedent reproductive and
developmental toxic potential OR Miscellaneous non-cyclic chemicals (20)
OR Multi-halogenated alkyl ethers (23b) by DART scheme v.1.0
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Group All Aqueous Solubility <
0.000005 g/L OR Group All Aqueous Solubility < 0.00002 g/L OR Group C
Aqueous Solubility < 0.0001 g/L OR Group C Aqueous Solubility < 0.0005
g/L OR Group C Melting Point > 55 C by Eye irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as No alert found by in vivo
mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as H-acceptor-path3-H-acceptor by
in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Not classified by Oncologic
Primary Classification
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Siloxane Type Compounds by
Oncologic Primary Classification
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Acetylenic Carbon [#C] AND
Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon
[-CH3] AND Aromatic Carbon [C] AND Carbonyl, aliphatic attach [-C(=O)-]
AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one aromatic
attach [-C(=O)-] AND Cyano, aromatic attach [-C#N] AND Miscellaneous
sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.245
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.55
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LC50
- Value:
- 512 000 mg/m³ air
- Quality of whole database:
- Data is Klimisch 2 and QSAR toolbox 3.3.
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- 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 predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name: 4'-Cyanoacetophenone
InChI:1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
SMILES:CC(=O)c1ccc(C#N)cc1
Molecular Formula: C9H7NO
Molecular Weight: 145.16 g/mole - Species:
- rabbit
- Strain:
- other: White Russian
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Type of coverage:
- occlusive
- Vehicle:
- not specified
- Details on dermal exposure:
- not specified
- Duration of exposure:
- 24 hours
- Doses:
- 3174 mg/kg
- No. of animals per sex per dose:
- not specified
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 3 174 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 3174 mg/kg bw, when White Russian male and female rabbit was treated with 4-Acetylbenzonitrile (1443-80-7) for 24 hours by dermal application occlusively.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for 4-Acetylbenzonitrile (1443-80-7). The LD50 was estimated to be 3174 mg/kg bw, when White Russian male and female rabbit was treated with 4-Acetylbenzonitrile for 24 hours by dermal application occlusively.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
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 (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "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 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 Michael addition OR
Michael addition >> Quinone type compounds OR Michael addition >>
Quinone type compounds >> Quinone methides OR Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Quinones OR Radical OR Radical >>
Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Quinones OR Radical >> ROS
formation after GSH depletion OR Radical >> ROS formation after GSH
depletion >> Quinone methides 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 SN2 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 by
DNA binding by OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 OR Non
binder, non cyclic structure by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "j"
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 double bonds OR Michael Addition >> Polarised Alkenes OR
Michael Addition >> Polarised Alkenes >> Polarised Alkene - alkenyl
pyridines, pyrazines, pyrimidines or triazines by Protein binding by
OASIS v1.3
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Nucleophilic
addition to pyridonimine tautomer of aminopyridoindoles or
aminopyridoimidazoles OR AN2 >> Nucleophilic addition to pyridonimine
tautomer of aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic
Aromatic Amines OR Radical mechanism OR Radical mechanism >> ROS
generation and direct attack of hydroxyl radical to the C8 position of
nucleoside base OR Radical mechanism >> ROS generation and direct attack
of hydroxyl radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines OR SE reaction (CYP450-activated
heterocyclic amines) OR SE reaction (CYP450-activated heterocyclic
amines) >> Direct attack of arylnitrenium cation to the C8 position of
nucleoside base OR SE reaction (CYP450-activated heterocyclic amines) >>
Direct attack of arylnitrenium cation to the C8 position of nucleoside
base >> Heterocyclic Aromatic Amines OR SR reaction
(peroxidase-activated heterocyclic amines) OR SR reaction
(peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base OR SR
reaction (peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines by Protein binding alerts for Chromosomal
aberration by OASIS v1.1
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.628
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.22
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 174 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.3
Additional information
Acute oral toxicity:
In different studies, 4'-Cyanoacetophenone (1443-80-7) has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in-vivo experiments in rodents, i.e. most commonly in rats for 4'-Cyanoacetophenone along with the study available on structurally similar read across substances 4'-Methylacetophenone (122-00-9) and Benzonitrile (100-47-0). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 4'-Cyanoacetophenone (1443-80-7). The LD50 was estimated to be 1550 mg/kg bw, when Wistar female rats were treated with 4'-Cyanoacetophenone (1443-80-7) via oral gavage route.
The above study supported by D. L. J. Opdyke (Food and Cosmetics Toxicology, Volume 12, Issues 7–8, December 1974, Page 933), for the structurally similar read across substance 4'-Methylacetophenone (122-00-9).Theacute oral toxicity study was conducted in rats at the concentration of 1400mg/kg bw orally. 50 % mortality was observed in treated rats at 1400 mg/kg bw. Therefore, LD50 was considered to be 1400 mg/kg bw when rats was treated with 4'-Methylacetophenone via oral route.
This study is further supported by D. L. J. Opdyke (Food and Cosmetics Toxicology, Volume 17, Supplement, December 1979, Pages 723-725), for the structurally similar read across substance Benzonitrile (100-47-0). The acute oral toxicity study was conducted in rats at the concentration of 800 mg/kg bw orally. 50 % mortality was observed in treated rats. Therefore, LD50 was considered to be 800 mg/kg bw when rats was treated with Benzonitrile orally.
Thus, based on the above studies on 4'-Cyanoacetophenone (1443-80-7) and it’s read across substances, it can be concluded that LD50 value is between 300-2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 4'-Cyanoacetophenone can be classified as category IV of acute oral toxicity.
Acute Inhalation toxicity:
In different studies, 4'-Cyanoacetophenone (1443-80-7) has been investigated for acute inhalation toxicity to a greater or lesser extent. Often are the studies based on in-vivo experiments in rodents, i.e. most commonly in rats for 4'-Cyanoacetophenone along with the study available on structurally similar read across substance Benzonitrile (100-47-0) and closely related read across substance Acetone (67-64-1). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute inhalation toxicity was estimated for 4'-Cyanoacetophenone (1443-80-7). The LC50 was estimated to be 512 mg/L air, when Sprague-Dawley male rats were exposed with 4'-Cyanoacetophenone for 4 h of exposure period by inhalation to whole body.
The above study is supported by GESTIS SUBSTANCE Database (2017), for the structurally similar read across substance Benzonitrile (100-47-0). The acute inhalation toxicity study was conducted in rat at the concentration of 38600 mg/m3. 50% mortality was observed at 38600 mg/m3. Rats showed the symptoms like: difficulty in breathing, ataxia, exhaustion, sedation and narcosis. No substance-related macroscopic changes to organs were observed. Therefore, LC50 was considered to be 38600 mg/m3 when rat was treated with Benzonitrile by inhalation.
These results are further supported by U.S. National Library of Medicine (ChemIDplus, 2017), for the closely related read across substance Acetone (67-64-1). The acute inhalation toxicity study was conducted in rat at the concentration of 50100 mg/m3. 50% mortality was observed at 50100 mg/m3, when exposed for 8 hours. Therefore, LC50 was considered to be 50100 mg/m3 when rat was treated with Acetone by inhalation.
Thus, based on the above studies on 4'-Cyanoacetophenone (1443-80-7) and it’s read across substances, it can be concluded that LC50 value is greater than 5 mg/L air. Thus, comparing this value with the criteria of CLP regulation, 4'-Cyanoacetophenone can be classified as category V of acute inhalation toxicity.
Acute Dermal toxicity:
In different studies, 4'-Cyanoacetophenone (1443-80-7) has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in rabbits for 4'-Cyanoacetophenone along with the study available on structurally similar read across substances 4'-Methylacetophenone (122-00-9) and Acetophenone (98-86-2). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for 4'-Cyanoacetophenone (1443-80-7). The LD50 was estimated to be 3174 mg/kg bw, when White Russian male and female rabbit was treated with 4'-Cyanoacetophenone for 24 hours by dermal application occlusively.
This study is supported by D. L. J. Opdyke (Food and Cosmetics Toxicology, Volume 12, Issues 7–8, December 1974, Page 933), for the structurally similar read across substance4'-Methylacetophenone (122-00-9).The acute dermal toxicity study was conducted in rabbits at the concentration of 2000mg/kg bw. No mortality was observed at 2000 mg/kg bw. Therefore, LD50 was considered to be >2000 mg/kg bw, when rabbits were treated with 4'-Methylacetophenone by dermal application.
The above study is further supported by GESTIS SUBSTANCE Database (2017), for the structurally similar read across substance Acetophenone (98-86-2). In an acute dermal toxicity study, rabbits were treated at the concentration of 16400 mg/kg bw. 50% mortality was observed at 16400 mg/kg bw. Therefore, LD50 was considered to be 16400 mg/kg bw, when rabbits were treated with Acetophenone by dermal application.
Thus, based on the above studies on 4'-Cyanoacetophenone (1443-80-7) and it’s read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 4'-Cyanoacetophenone can be classified as category V of acute dermal toxicity.
Justification for classification or non-classification
Based on the above studies and prediction on 4'-Cyanoacetophenone (1443-80-7) and it’s read across substances, it can be concluded that LD50 value is between 300-2000 mg/kg bw for acute oral toxicity and greater than 2000 mg/kg bw for acute dermal toxicity. LC50 value is greater than 5 mg/L air. Thus, comparing this value with the criteria of CLP regulation, 4'-Cyanoacetophenone can be classified as category IV for acute oral, category V for acute dermal and inhalation toxicity.
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