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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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- 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]: Negative "Human Health Hazards#Sensitisation" for 34841-35-5
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 013
- Bibliographic source:
- QSAR Toolbox Version 3.0
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 3.0
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
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
In vivo test system
Test animals
- Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
Study design: in vivo (non-LLNA)
Induction
- Route:
- other: no data
Results and discussion
In vivo (non-LLNA)
Results
- Reading:
- 1st reading
- Group:
- test chemical
- Clinical observations:
- netgative skin sensitization
- Remarks on result:
- other: Reading: 1st reading. Group: test group. Clinical observations: netgative skin sensitization.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: EC3
Estimation method: Takes 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 "g" ) and ("h" and ( not "i") ) ) and ("j" and "k" ) )
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 OECD
Domain logical expression index: "c"
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 >> Acetates 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 OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl halides OR SN2 >> SN2 reaction at sp3 carbon atom >> beta-Halo ethers OR SN2 >> SN2 reaction at sp3 carbon atom >> Sulfonates OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Activated halo-benzenes by Protein binding by OECD
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Ketones by Skin irritation/corrosion Inclusion rules by BfR
Domain logical expression index: "e"
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: "f"
Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis
Domain logical expression index: "g"
Similarity boundary:Target: C(=O)(c1cc(Cl)ccc1)CC
Threshold=50%,
Dice(Atom centered fragments)
Domain logical expression index: "h"
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: "i"
Referential boundary: The target chemical should be classified as Group 17 - Halogens F by Chemical elements
Domain logical expression index: "j"
Parametric boundary:The target chemical should have a value of log Kow which is >= 1.48
Domain logical expression index: "k"
Parametric boundary:The target chemical should have a value of log Kow which is <= 3.4
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The Guinea pig maximisation test score of 3'-chloropropiophenone on guinea pig is estimated to show negative result on skin sensitization using QSAR toolbox version 3.0. Also the substance 3'-chloropropiophenone has neutral pH. Thus based on this value it can be considered that 3'-chloropropiophenone is considered to be not sensitizing to skin as per criteria of new CLP regulation.
- Executive summary:
The Guinea pig maximisation test score of 3'-chloropropiophenone on guinea pig is estimated to show negative result on skin sensitization using QSAR toolbox version 3.0. Also the substance 3'-chloropropiophenone has neutral pH. Thus based on this value it can be considered that 3'-chloropropiophenone is considered to be not sensitizing to skin as per criteria of new CLP regulation.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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