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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 aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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 the QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 201 (Alga, Growth Inhibition Test)
- Principles of method if other than guideline:
- Prediction was done using the OECD 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 - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Details on test organisms:
- No data available
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Post exposure observation period:
- No data available
- Hardness:
- 24 mg/L as CaCO3
- Test temperature:
- 22-23°C
- pH:
- 8.4-9.6
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 121.398 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: Nontoxic
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The EC50 value was estimated to be 121.398 mg/l when 4'-Cyanoacetophenone exposed to Pseudokirchneriella subcapitata for 72 hrs.
- 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 five closest read across substances, toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for 4'-Cyanoacetophenone (1443-80-7). The EC50 value was estimated to be 121.398 mg/l when 4'-Cyanoacetophenone exposed to Pseudokirchneriella subcapitata for 72 hrs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
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 (
not "i")
)
)
and "j" )
and "k" )
and ("l"
and "m" )
)
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 Protein
binding by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes
>> Polarised alkene - cyano OR Michael addition >> Polarised Alkenes >>
Polarised alkene - pyridines OR Schiff Base Formers OR Schiff Base
Formers >> Direct Acting Schiff Base Formers OR Schiff Base Formers >>
Direct Acting Schiff Base Formers >> 1-3-Dicarbonyls by Protein binding
by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens OR
Metalloids OR Rare Earth OR Transition Metals by Groups of elements
Domain
logical expression index: "j"
Similarity
boundary:Target:
CC(=O)c1ccc(C#N)cc1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
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"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.278
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.64
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 five closest read across substances, toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for 4'-Cyanoacetophenone (1443-80-7). The EC50 value was estimated to be 121.398 mg/l when 4'-Cyanoacetophenone exposed to Pseudokirchneriella subcapitata for 72 hrs.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 121.398 mg/L
Additional information
Based on the various predicted 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 five closest read across substances, toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for 4'-Cyanoacetophenone (1443-80-7). The EC50 value was estimated to be 121.398 mg/l when 4'-Cyanoacetophenone exposed to Pseudokirchneriella subcapitata for 72 hrs.
In the second predicted weight of evidence report for the 4'-Cyanoacetophenone (1443-80-7) from EPIsuite, Based on the prediction done using theEPI Suite ECOSAR version 1.10, the short term toxicity on green algae was predicted for test substance 4'-Cyanoacetophenone (CAS no:1443 -80 -7). On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 174.684 mg/l for green algae for 72 hrs duration. Based on this value, it can be concluded that the test chemical 4'-Cyanoacetophenone can be considered as non-toxic to green algae at environmentally relevant concentrations and can be considered not-classified as per the CLP classification criteria.
Similarly in the third weight of evidence study for the RA chemical (586-37-8) from ABITEC lab, 2016, Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 3-methoxyacetophenone according to OECD Guideline 201. The test substance was dissolved in OECD growth medium and tested at the concentrations 0, 2.2, 11, 25, 55 and 120 mg/L. Effects on the growth rate of the organism were studied. The median effective concentration (ErC50) for the test substance, 3-methoxyacetophenone, in Desmodesmus subspicatus was determined to be 129.3 mg/L. Based on this ErC50 value and after comparing with CLP criteria for aquatic classification of the substance it is concluded that the substance 3-methoxyacetophenone does not exhibittoxicity to aquatic algae (Desmodesmus subspicatus).
Thus based on the above data sources for target chemical 4'-Cyanoacetophenone (1443-80-7) from various experimental studies and predicted studies from QSAR, ABITEC lab, HSDB, ECOTOX, GSBL, it was summarized that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.
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