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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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation
- Remarks:
- other: QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: CAESAR calculation model
- 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
- Principles of method if other than guideline:
- Prediction and applicability domain analysis for models: skin sensitisation model (CAESAR)
- GLP compliance:
- no
- Type of study:
- other: QSAR
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
Constituent 1
Results and discussion
Any other information on results incl. tables
results of the QSAR prediction described in the field "executive summary"
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated information Criteria used for interpretation of results: expert judgment
- Conclusions:
- The predicted value using the VEGA QSAR model is "negative". The substance is therefore considered to be not sensitising.
- Executive summary:
Method
Prediction of the skin sensitizing potential of 3-amino-4-chlorobenzamide was assessed by collecting a set of test data for chemicals considered to be in the same category. The category is defined by the structure similarity common to all the chemicals in the category.
1. Applicability domain: similar compounds with experimental and predicted values
Similar compounds with experimental and predicted values:
CAS 94-09-7: similarity: 0.0638; experimental value: NON-sensitizer; predicted value: NON-sensitizer
CAS 95-70-5: similarity: 0.596; experimental value: Sensitizer; predicted value: Sensitizer
CAS 100-06-1: similarity: 0.59; experimental value: NON-sensitizer; predicted value: NON-sensitizer
CAS 579-07-7: similarity: 0.586; experimental value: Sensitizer; predicted value: Sensitizer
CAS 97-00-7: similarity: 0.584: experimental value: Sensitizer; predicted value: Sensitizer
CAS 1154-59-2: similarity: 0.576; experimental value: Sensitizer; predicted value: Sensitizer
2. Applicability domain: measured applicability domain scores
Global AD Index
AD Index = 0.671
Explanation: predicted substance could be out of the Applicability Domain of the model --> The feature has a non optimal assessment, this aspect should be reviewed by an expert
Similar molecules with known experimental value
Similarity index = 0.616
Explanation: only moderately similar compounds with known experimental value in the training set have been
found --> The feature has a non optimal assessment, this aspect should be reviewed by an expert
Concordance for similar molecules
Concordance index = 0.533
Explanation: similar molecules found in the training set have experimental values that disagree with the
predicted value --> The feature has a bad assessment, model is not reliable regarding this aspect
Accuracy of prediction for similar molecules
Accuracy index = 1
Explanation: accuracy of prediction for similar molecules found in the training set is good --> The feature has a good assessment, model is reliable regarding this aspect.
Atom Centered Fragments similarity check
ACF matching index = 1
Explanation: all atom centered fragment of the compound have been found in the compounds of the training
set --> The feature has a good assessment, model is reliable regarding this aspect.
Model descriptors range check
Descriptors range check = true
Explanation: descriptors for this compound have values inside the descriptor range of the compounds of the
training set --> The feature has a good assessment, model is reliable regarding this aspect.
Prediction result: NON-Sensitizer
Reliablility: 2/3 (Compound could be out of model Applicability Domain)
O(inactive): 0.81
O(active): 0.19
Comments:
only moderately similar compounds with known experimental value
in the training set have been found
similar molecules found in the training set have experimental values
that disagree with the predicted value
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