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EC number: 252-242-3 | CAS number: 34841-35-5
- 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
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Prediction report
- Title:
- R: QSAR Toolbox 2.3.0.1132 prediction for "Gene Mutation" read across evaluation for 34841-35-5
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 013
- Bibliographic source:
- QSAR Toolbox Version 2.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 2.3
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
Test material
- Reference substance name:
- 3'-chloropropiophenone
- EC Number:
- 252-242-3
- EC Name:
- 3'-chloropropiophenone
- Cas Number:
- 34841-35-5
- Molecular formula:
- C9H9ClO
- IUPAC Name:
- 1-(3-chlorophenyl)propan-1-one
- Details on test material:
- SMILES:C(=O)(c1cc(Cl)ccc1)CC
Constituent 1
Method
Species / strain
- Species / strain / cell type:
- S. typhimurium TA 100
- Additional strain / cell type characteristics:
- not specified
- Metabolic activation:
- with
- Metabolic activation system:
- S9
Results and discussion
Test results
- Species / strain:
- S. typhimurium TA 100
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Remarks on result:
- other: all strains/cell types tested
- Remarks:
- Migrated from field 'Test system'.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Taking highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((("a" and ("b" and ( not "c") ) ) and ("d" and ( not "e") ) ) and ("f" and ( not "g") ) ) and "h" ) and ("i" and ( not "j") ) ) and ("k" and ( not "l") ) ) and ("m" and ( not "n") ) ) and "o" ) and ("p" and ( not "q") ) ) and ("r" and ( not "s") ) ) and ("t" and ( not "u") ) ) and ("v" and "w" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Neutral Organics by US-EPA New Chemical Categories
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Activated electrophilic ethenylarenes OR Activated haloarenes OR Active cyclic agents OR alpha,beta-carbonyl compounds with polarized double bonds OR alpha-activated benzyls OR alpha-activated haloalkanes OR alpha-haloalkanes OR Amide OR Azoxy compounds OR Carbamates OR C-Nitroso compounds OR Cyanoalkenes OR Diketones OR Epoxides, Aziridines and Sulfuranes OR Ketones OR Lactones_Michael addition OR MA: a,b-unsaturated carbonyl compounds OR MA: Addition to Carbon-hetero double/triple bond OR MA: Carbenium ion formation OR MA: Direct acting Schiff base formers OR MA: Direct acylation involving a leaving group OR MA: Ester aminolysis OR MA: Interchange reaction with sulphur containing compounds OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Michael type addition on vinyl pirydines and activated ethenylarenes OR MA: Michael-type addition on azoxy compounds OR MA: Nucleophilic addition at polarized N-functional double bond OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic cycloaddition to diketones OR MA: Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Nucleophilic substitution on benzylic carbon atom OR MA: Quinone type compounds OR MA: Ring opening acylation OR MA: Ring opening SN2 reaction OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic domain: Nucleophilic addition OR Mechanistic Domain: Schiff base formation OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR Mercury halides OR N-acylamides OR N-acylsulphonamides OR Naphthoquinone and naphthoquinone imines OR Nitroalkenes OR Nitrosoalkenes OR Phosphates OR Thiols and disulfide compounds OR Thiophosphates OR Vinyl sulfonyl compounds by Protein binding by OASIS
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as 1,2-Dihaloalkane OR Acetates OR Activated halo-benzenes OR Alkyl diazo OR Alkyl halides OR alpha-Halo ethers OR alpha-Halobenzyls (and related cyano, sulfate and sulphonate subs. chem.) OR beta-Halo ethers OR MA: Direct Acylation Involving a Leaving group OR MA: Episulfonium Ion Formation OR MA: SN2 reaction at a nitrogen atom OR MA: SN2 reaction at sp3 carbon atom OR MA: SNAr OR Mechanistic Domain: Acylation OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR N-Acetoxy-N-acetyl-phenyl OR N-Acyloxy-N-alkoxyamides by Protein binding by OECD
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Protein Binding Potency
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as 3-Alken-2-ones (MA) OR alpha-fluoro ketones (SN2) OR Extremely reactive (GSH) OR Halogenated hydrocarbons (SN2) OR Highly reactive (GSH) OR Miscellaneous alpha-halogenated ketones (SN2) OR Moderately reactive (GSH) OR Naphthoquinones (MA) OR Non-reactive (GSH) OR Slightly reactive (GSH) OR Substituted 1-Alken-3-ones (MA) by Protein Binding Potency
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as No superfragment by Superfragments
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as Aromatic amines OR Azo compounds OR Hydroxylamines OR MA: Carbenium ion formation OR MA: Nitrenium and/or Carbenium ion formation OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: Quinone type compounds OR MA: Radical mechanism by ROS formation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Radical OR Mechanistic Domain: SN1 OR Nitro compounds OR Polycyclic Aromatic Hydrocarbons (PAHs) OR Quinones OR Ureides and Other Urea Derivatives by DNA binding by OASIS
Domain logical expression index: "k"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD
Domain logical expression index: "l"
Referential boundary: The target chemical should be classified as Aliphatic tertiary amines OR Arenes OR Furans OR Hydroquinones OR MA: Iminium Ion Formation OR MA: Nitrenium Ion Formation OR MA: P450 Mediated Activation of Heterocyclic Ring Systems OR MA: P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN1 OR Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons_Michael addition OR Primary (unsaturated) heterocyclic amine OR Secondary aromatic amine OR Tertiary aromatic amine by DNA binding by OECD
Domain logical expression index: "m"
Referential boundary: The target chemical should be classified as No alerts for in vitro mutagenicity by in vitro mutagenicity (Ames test) alerts by ISS
Domain logical expression index: "n"
Referential boundary: The target chemical should be classified as Heterocyclic Polycyclic Aromatic Hydrocarbons OR Hydrazine OR Polycyclic Aromatic Hydrocarbons by in vitro mutagenicity (Ames test) alerts by ISS
Domain logical expression index: "o"
Similarity boundary:Target: C(=O)(c1cc(Cl)ccc1)CC
Threshold=60%,
Dice(Atom pairs)
Domain logical expression index: "p"
Referential boundary: The target chemical should be classified as Halogenated benzene (Nongenotox) AND Structural alert for nongenotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain logical expression index: "q"
Referential boundary: The target chemical should be classified as 1,3-Benzodioxoles (Nongenotox) OR Benzenesulfonic ethers, methylation (Nongenotox) OR Halogenated PAH (naphthalenes, biphenyls, diphenyls) (Nongenotox) OR No alerts for carcinogenic activity OR o-phenylphenol (Nongenotox) OR Substituted n-alkylcarboxylic acids (Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain logical expression index: "r"
Referential boundary: The target chemical should be classified as (N/A) by Oncologic Primary Classification
Domain logical expression index: "s"
Referential boundary: The target chemical should be classified as Aromatic Amine Type Compounds OR Halogenated Aromatic Hydrocarbon Type Compounds by Oncologic Primary Classification
Domain logical expression index: "t"
Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements
Domain logical expression index: "u"
Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 16 - Sulfur S OR Group 17 - Halogens Br by Chemical elements
Domain logical expression index: "v"
Parametric boundary:The target chemical should have a value of log Kow which is >= 2.07
Domain logical expression index: "w"
Parametric boundary:The target chemical should have a value of log Kow which is <= 3.54
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
negative
Based on the prediction for in-vitro bacterial reverse mutation assay (e.g. Ames test) on S. typhimurium TA 100 with S9 metabolic activation it was estimated that 3'-chloropropiophenone was non mutagenic. Thus based on this results it can be concluded that 3'-chloropropiophenone is not mutagenic substance as per the citeria of new CLP regulation. - Executive summary:
Based on the prediction for in-vitro bacterial reverse mutation assay (e.g. Ames test) on S. typhimurium TA 100 with S9 metabolic activation it was estimated that 3'-chloropropiophenone was non mutagenic. Thus based on this results it can be concluded that 3'-chloropropiophenone is not mutagenic substance as per the citeria of new CLP regulation.
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