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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
The skin sensitization potential of 4’-Cyanoacetophenone (CAS No: 1443-80-7) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The chemical 4’-Cyanoacetophenone (CAS No: 1443-80-7) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result 4’-Cyanoacetophenone (CAS No: 1443-80-7) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- Remarks:
- in vivo
- 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: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- 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 - Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- male/female
- Details on test animals and environmental conditions:
- No data available
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- No data available
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- 72 hours
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 20
- Details on study design:
- No data available
- Reading:
- 1st reading
- Hours after challenge:
- 72
- Group:
- test chemical
- Dose level:
- No data available
- No. with + reactions:
- 0
- Total no. in group:
- 20
- Clinical observations:
- No skin sensitization was observed.
- Remarks on result:
- no indication of skin sensitisation
- Cellular proliferation data / Observations:
- No skin sensitization was observed.
- Interpretation of results:
- other: not sensitizing
- Conclusions:
- The chemical 4’-Cyanoacetophenone (CAS No: 1443-80-7) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result 4’-Cyanoacetophenone (CAS No: 1443-80-7) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs.
- Executive summary:
The skin sensitization potential of 4’-Cyanoacetophenone (CAS No: 1443-80-7) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The chemical 4’-Cyanoacetophenone (CAS No: 1443-80-7) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result 4’-Cyanoacetophenone (CAS No: 1443-80-7) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode 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 (
not "r")
)
)
and ("s"
and "t" )
)
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 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 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, impaired OH or NH2
group OR Non binder, MW>500 OR 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 double bonds OR Michael Addition >> Polarised Alkenes OR
Michael Addition >> Polarised Alkenes >> Polarised Alkene - alkenyl
pyridines, pyrazines, pyrimidines or triazines OR Nucleophilic addition
OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones 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 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 Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "o"
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: "p"
Referential
boundary: The
target chemical should be classified as Aryl AND Ketone AND Nitrile by
Organic Functional groups ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aliphatic nitriles
(Hepatotoxicity) Rank B OR Tamoxifen (Hepatotoxicity) Alert by Repeated
dose (HESS)
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.627
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.07
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization:
Various studieshas been investigated for the test chemical4’-Cyanoacetophenone (CAS No: 1443-80-7)to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs and humans for target chemical4’-Cyanoacetophenone (CAS No: 1443-80-7) and its structurally similar read across substancesAcetophenone (CAS No: 98-86-2)andβ-methyl naphthyl ketone (CAS no: 93-08-3).The predicted data using the OECD QSAR toolbox andDanish QSAR databasehas also been compared with the experimental data and summarized as below;
The skin sensitization potential of 4’-Cyanoacetophenone (CAS No: 1443-80-7) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The chemical 4’-Cyanoacetophenone (CAS No: 1443-80-7) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result 4’-Cyanoacetophenone (CAS No: 1443-80-7) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs.
According to Danish QSAR database , the skin sensitization effects were estimated by using four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra for 4’-Cyanoacetophenone (CAS No: 1443-80-7)(CAS No: 98 -97 -5). Based on estimation, no skin sensitization reactions were observed in guinea pigs and humans. Therefore, 4’-Cyanoacetophenone (CAS No: 1443-80-7) was considered to be not sensitizing.
The D.W. SHARP {Toxicology, 9 (1978) 261-271} conducted skin sensitization studyfor read across chemicalAcetophenone (CAS No: 98-86-2)in guinea pigsaccording modified Draize sensitization testthat supports the above mentioned results.The preliminary irritation tests were done in guinea pigs to determine concentrations suitable for sensitization testing [injection challenge concentration (ICC) and application challenge concentration(ACC) ]. In the induction phase,the total dose was administered on one occasion as 4 intradermal injections, each 2.5 times the ICC (2.5X 0.25). Fourteen days later each animal was challenged intradermally in one flank and topically in the other with 0.1 ml aliquots of test substance at the respective ICC and ACC (0.25 and 20 respectively). Twenty-four hours later the reactions were observed. In the absence of sensitization reactions at first challenge the induction and challenge procedures were repeated, andapparent sensitization reactions confirmed 7 days later by a second challenge with controls included. Based upon the second challenge, it can be concluded that theAcetophenone (CAS No: 98-86-2)was considered to be non-sensitizingto the skin of albino Hartley guinea pigs at 0.25% ICC and 20% ACC concentrations.
The above results were further supported by the maximization test performed by D. L. J. Opdyke {Food and Cosmetics Toxicology, Volume 13, Issue 6, Page 867, 1979}for read across chemical β-methyl naphthyl ketone (CAS no: 93-08-3) on human volunteers. None of the subject produced skin sensitization when exposed at a dose of 2% in petrolatum. Hence the chemicalβ-methyl naphthyl ketone (CAS no: 93-08-3) was considered to be not sensitizing to the skin of human volunteers.
Thus on the basis of available data for thetarget chemical4’-Cyanoacetophenone (CAS No: 1443-80-7) and its structurally similar read across substancesAcetophenone (CAS No: 98-86-2)andβ-methyl naphthyl ketone (CAS no: 93-08-3),it can be concluded thatchemical 4’-Cyanoacetophenone (CAS No: 1443-80-7) is unable to cause skin sensitization and considered as non-skin sensitizer. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
The skin sensitization potential of test substance 4’-Cyanoacetophenone (CAS No: 1443-80-7) and its structurally similar read across substancesAcetophenone (CAS No: 98-86-2)andβ-methyl naphthyl ketone (CAS no: 93-08-3)were observed in various studies. From the results obtained from these studies it is concluded that the chemical 4’-Cyanoacetophenone (CAS No: 1443-80-7) is not likely to cause skin sensitization and hence can be classified as non-skin sensitizer.
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