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EC number: 243-231-4 | CAS number: 19694-10-1
- 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:
- genetic toxicity in vitro
- Remarks:
- Type of genotoxicity: gene mutation
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: OECD QSAR Toolbox prediction for single chemical based on read-across. The target chemical FALLS within applicability domain.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: company data
- Title:
- Unnamed
- Year:
- 2 013
- Report date:
- 2013
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: based on: Guidance on information requirements and chemical safety assessment, Chapter R.6: QSARs and grouping of chemicals (ECHA, May 2008)
- Qualifier:
- according to guideline
- Guideline:
- other: based on: Guidance Document on the Validation of (Quantitative) Structure-Activity Relationship Models (OECD, September 2007)
- Qualifier:
- according to guideline
- Guideline:
- other: based on: GUIDANCE DOCUMENT FOR USING THE OECD (Q)SAR APPLICATION TOOLBOX TO DEVELOP CHEMICAL CATEGORIES ACCORDING TO THE OECD GUIDANCE ON GROUPING OF CHEMICALS (OECD Feb. 2009)
- Principles of method if other than guideline:
- QSAR Toolbox prediction of Gene mutation potential based on read-across
- GLP compliance:
- no
- Type of assay:
- other: QSAR in vitro Genetic Toxicity
Test material
- Reference substance name:
- 3-amino-4-chlorobenzamide
- EC Number:
- 243-231-4
- EC Name:
- 3-amino-4-chlorobenzamide
- Cas Number:
- 19694-10-1
- Molecular formula:
- C7H7ClN2O
- IUPAC Name:
- 3-amino-4-chlorobenzamide
- Details on test material:
- Target substance:
3-amino-4-chlorobenzamide, CAS 19694-10-1
SMILES: C(N)(=O)c1cc(N)c(Cl)cc1
Category members used for read-across:
4-aminobenzamide, CAS 2835-68-9
2,4-difluoroaniline, CAS 367-25-9
2-chloroaniline, CAS 95-51-2
3-chloroaniline, CAS 108-42-9
2,4-dimethylaniline, CAS 95-68-1
2,5-dimethylaniline, CAS 95-78-3
Constituent 1
Method
Species / strain
- Species / strain / cell type:
- other: Salmonella typhimurium
- Metabolic activation:
- not specified
Results and discussion
Test results
- Species / strain:
- other: Salmonella typhimurium
- Metabolic activation:
- not specified
- Genotoxicity:
- negative
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain logical expression: Result: In Domain
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
negative
The predicted value using the QSAR toolbox is "negative". The substance is therefore considered to be not mutagenic (in vitro). - Executive summary:
Category justification
Specific mechanisms or modes of action are identified for the target chemical, which are relevant for the investigated endpoint genetic toxicity. Therefore, the grouping was conducted by the DNA binding alerts and in vitro mutagenicity alerts, and then refined by subcategory of structure similarity and organic functional groups.
Estimation method: Taking highest mode value from the 5 nearest neighbours, based on 95 data points from 6 neighbour chemicals.
Domain logical expression: Result: In Domain
(((("a" and("b" and(not "c")) ) and "d") and("e" and(not "f")) ) and("g" and "h") )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Primary aromatic amine,hydroxyl amine and its derived esters by in vitro mutagenicity (Ames test) alerts by ISS
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Aliphatic halogens OR Alkyl (C<5) or benzyl ester of sulphonic or phosphonic acid OR Alkyl carbamate and thiocarbamate OR alpha,beta-unsaturated carbonyls OR Aromatic diazo OR Aromatic mono-and dialkylamine OR Aromatic N-acyl amine OR Aromatic nitroso group OR Aromatic ring N-oxide OR Coumarins and Furocoumarins OR Epoxides and aziridines OR Heterocyclic Polycyclic Aromatic Hydrocarbons OR Hydrazine OR Nitro-aromatic OR No alert found OR Polycyclic Aromatic Hydrocarbons OR Quinones OR Simple aldehyde by in vitro mutagenicity (Ames test) alerts by ISS
Domain logical expression index: "d"
Similarity boundary: Target: C(N)(=O)c1cc(N)c(Cl)cc1; Threshold=50%; Dice(Atom centered fragments)
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Aniline AND Aromatic heterocyclic halide AND Aryl AND Aryl halide AND Benzamide by Organic functional groups
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Aliphatic Amine, primary OR Alkyl halide OR Aminoaniline, meta OR Aminoaniline, ortho OR Aminoaniline, para OR Benzopyran OR Benzyl OR Biphenyl OR Carboxylic acid OR Cycloketone OR Dianilines OR Ether OR Fused carbocyclic aromatic OR No functional group found OR Phenol OR Precursors quinoid compounds OR Unsaturated heterocyclic fragment by Organic functional groups
Domain logical expression index: "g"
Parametric boundary: The target chemical should have a value of log Kow which is >= -0.181
Domain logical expression index: "h"
Parametric boundary: The target chemical should have a value of log Kow which is <= 2.17
Prediction approach:
Read-across among category members:
4-aminobenzamide, CAS 2835-68-9 (Negative 17x)
2,4-difluoroaniline, CAS 367-25-9 (Negative 9x, Positive 4x)
2-chloroaniline, CAS 95-51-2 (Negative 21x)
3-chloroaniline, CAS 108-42-9 (Negative 10x, Positive 2x)
2,4-dimethylaniline, CAS 95-68-1 (Negative 8x, Positive 7x, Equivocal 1x)
2,5-dimethylaniline, CAS 95-78-3 (Negative 7x, Positive 7x, Equivocal 2x)
Summary
Toxicity of the target chemical (Negative) is predicted from category members using read-across based on 95 values (Positive x20, Equivocal x3, Negative x72) from 6 nearest neighbours compared by prediction descriptors. Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category.
Predicted target value: Negative (75.8%)
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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