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Diss Factsheets
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EC number: 807-692-0 | CAS number: 54234-73-0
- 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 vivo
Administrative data
- Endpoint:
- in vivo mammalian germ cell study: cytogenicity / chromosome aberration
- Remarks:
- Type of genotoxicity: chromosome aberration
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Report date:
- 2015
Materials and methods
- Principles of method if other than guideline:
- Chromosome aberrations in vivo composite predictions were generated employing Leadscope Model Applier.
- GLP compliance:
- no
- Type of assay:
- chromosome aberration assay
Test material
- Reference substance name:
- Potassium 2-hydroxy-5-nitrobenzoate
- EC Number:
- 807-692-0
- Cas Number:
- 54234-73-0
- Molecular formula:
- C7 H4 O5 N K
- IUPAC Name:
- Potassium 2-hydroxy-5-nitrobenzoate
- Details on test material:
- In silico predictions for salt substances, require the removal of the counter ion and the subsequent neutralization. This procedure is needed to calculate the descriptors used to make the predictions. The procedure of removing the counter ion and subsequent neutralization was discussed and confirmed by several experts, both academic and regulators (European Agency for chemicals, ECHA) and is therefore the procedure commonly used for the in silico predictions of salt substances. Thus, for modelling purposes, the chemical structures of benzoic acid, 2-hydroxy-5-nitro-,potassium salt (1:1) has been processed by removal of the counter ion and subsequent neutralization.
Constituent 1
Test animals
- Species:
- other: rodent
- Sex:
- male/female
Results and discussion
Test results
- Sex:
- male/female
- Genotoxicity:
- negative
- Toxicity:
- not specified
Any other information on results incl. tables
LeadscopePredictioncall | LeadscopePositivePredictionprobability | ModelFeaturesCount | 30% Sim.TrainingNeighborsCount |
NEGATIVE (Reliable) | 0.09 | 8 | 4 |
Model Features Count. Parameter used to verify that the target compound, i.e. 2-hydroxy-5-nitrobenzoic
acid, contains a significant number of features that are present in the prediction model. The structural
features used to make the prediction provide information on the reliability of the prediction: a prediction provided by a low number of features means that the model is not able to fully describe the test compound, while a prediction supported by a high number of features reveals that the test compound is well described by the model. Since 8 features were found, it was concluded that 2-hydroxy-5-nitrobenzoic acid is well represented by the model.
30% Similarity Training Neighbours Count. Number of compounds structurally similar to the target, i.e. 2-hydroxy-5-nitrobenzoic acid, in the model's training set of compounds. Another way to assess the reliability of the prediction is looking at the analogues, i.e. the compounds structurally similar to the target in the model's training set of compounds. While this information does not take part to the prediction, it provides the user a complementary means to see how similar compounds were predicted and what the experimental values of similar compounds are. Look at analogues is also an initial, less-sophisticated easy way to understand estimate of toxicity. Four compounds, illustrated in Table 22, were identified in the training set as analogue to 2-hydroxy-5-nitrobenzoic acid being characterized by little to moderate similarity with respect to the target 2-hydroxy-5-nitrobenzoic acid and consistent experimental test result being all of them negative. Therefore, the prediction was considered reliable.
OlsalazineResult: negativeSimilarity: 0.62 |
hydroxy-3-naphthoic acid, 2-Result: negativeSimilarity: 0.58 |
SulfasalazineResult: negativeSimilarity: 0.49 |
OxybenzoneResult: negativeSimilarity: 0.30 |
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information): negative
The consensus assessment was based only on Leadscope, concluding that the prediction on the target substance is NEGATIVE; the prediction is reliable. - Executive summary:
Micronucleus in vivo on rodent of the target was estimated by using three predictors: Leadscope Model
Applier, ACD/Percepta and Toxtree decision rule system. The three predictors were employed in order to
apply a consensus approach to enhance the reliability of the prediction. In the consensus assessment only
reliable predictions are to be taken into account. In the case of the target, the consensus assessment was
based only on ACD/Percepta prediction, concluding that the target 2-Thiophenecarboxylic acid, 3-[[(2-
methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester is LIKELY NEGATIVE, although the prediction is of
borderline reliability.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.