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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
Carcinogenicity
Administrative data
- Endpoint:
- carcinogenicity
- 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:
- Carcinogenicity on rat (male, female and composite) was estimated by using two predictors: Leadscope Model Applier and ACD/Percepta
- GLP compliance:
- no
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:
- rat
- Sex:
- male/female
Results and discussion
Effect levels
- Dose descriptor:
- other: alert
- Sex:
- male/female
- Basis for effect level:
- other: Negative prediction, little reliable
- Remarks on result:
- other: Effect type: carcinogenicity (migrated information)
Any other information on results incl. tables
The prediction results are illustrated in Table:
Model | Leadscope | ACD/Percepta | Consensus |
Rat male | NEGATIVELittle reliable | UNDEFINEDBorderline reliable | NEGATIVELittle reliable |
Rat female | NEGATIVELittle reliable | UNDEFINEDBorderline reliable | NEGATIVELittle reliable |
Rat composite | NEGATIVELittle reliable | UNDEFINEDBorderline reliable | NEGATIVELittle reliable |
Leadscope Model Applier
The table shows the result of Leadscope model which includes a prediction (positive, negative or not in domain), a positive prediction probability and two parameters which assess the reliability of the prediction.
Model | LeadscopePredictioncall | LeadscopePositivePrediction probability | Model FeaturesCount | 30% Sim. Training Neighbors Count | Reliabilityassessment |
Rat male | NEGATIVE | 0.39 | 6 | 9 | LITTLE RELIABLE |
Rat female | NEGATIVE | 0.27 | 14 | 9 | LITTLE RELIABLE |
Rat composite | NEGATIVE | 0.40 | 10 | 9 | LITTLE RELIABLE |
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 6, 14 and 10 features were found for carcinogenicity on rat male, female and composite, respectively, it was concluded that 2-hydroxy-5-nitrobenzoic acid is well represented by the models.
30% Similarity Training Neighbours Count. Number of compounds structurally similar to the target, i.e. 22-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. Nine compounds (in common in the rat male, female and composite models) were identified in the training set as analogues to 2-hydroxy-5-nitrobenzoic acid. The five mostly similar analogues are illustrated in Table 40. It has to be noted that the identified analogues exhibit little to moderate similarity with respect to the target 2-hydroxy-5-nitrobenzoic acid and inconsistent experimental test results, therefore, the predictions were considered of little reliability.
OlsalazineResult: POSITIVESimilarity: 0.62 |
SulfasalazineResult: POSITIVESimilarity: 0.49 |
MesalamineResult: NEGATIVESimilarity: 0.45 |
DiflunisalResult: NEGATIVESimilarity: 0.44 |
BalsalazideResult: NEGATIVESimilarity: 0.42 |
ACD/Percepta
The ACD/Percepta carcinogenicity on rat prediction reliability is estimated with the reliability index (RI), which takes into account the similarity of the tested compound with the training set compounds and the consistency of experimental values for similar compounds. It ranges from 0 to 1: if the RI is less than 0.3 the prediction has to be considered not reliable while if RI is more than 0.5 the prediction is considered reliable. ACD/Percepta prediction results of carcinogenicity on rat are illustrated in Table:
Model | ACD/Perceptaprediction call | ACD/Perceptapositiveprobability | ACD/PerceptaRI | Reliabilityassessment |
Rat male | UNDEFINED | 0.50 | 0.37 | BORDERLINE |
Rat female | UNDEFINED | 0.54 | 0.39 | BORDERLINE |
Rat composite | UNDEFINED | 0.50 | 0.47 | BORDERLINE |
ACD/Percepta predictions of carcinogenicity on rat male, female and composite for 2-hydroxy-5-
nitrobenzoic acid resulted to be undefined, meaning that it cannot be can be reliably classified on the basis of
the positive probability (0.50, 0.54 and 0.50 for rat male, female and composite, respectively) and the
reliability index value (0.37, 0.39 and 0.47 for rat male and composite, respectively).
Together with the prediction, ACD/Percepta displays up to 5 most structurally similar structures from the
training set along with their experimental test results for the corresponding compounds. The structural
similarity is evaluated by a fragmental approach. The information on the structurally similar compounds in
the training set is used to further assess the reliability of the prediction, since it illustrates how the test
compound, i.e. -phenyl-2-piperidin-2-ylacetamide, is represented in the training set. The five mostly similar
compounds from the training set of the carcinogenicity on rat male, female and composite, illustrated in
Table, exhibit good similarity with respect to -phenyl-2-piperidin-2-ylacetamide meaning that the target
compound is well represented in the training set of the model. It has also to be noted that the five training set
chemicals mostly similar to -phenyl-2-piperidin-2-ylacetamide exhibit inconsistent experimental test results,
being the mostly similar, i.e. Tolcapone, positive while the other four negative. Thus, it was concluded that
the predictions of carcinogenicity on rat male, female and composite are undefined.
TOLCAPONEResult: positiveSimilarity: 0.83 |
BIFENOXResult: negativeSimilarity: 0.81 |
4-NITROBENZOIC ACIDResult: negativeSimilarity: 0.80 |
4-NITROANTHRANILICACIDResult: negativeSimilarity: 0.80 |
DNOCResult: negativeSimilarity: 0.80 |
Applicant's summary and conclusion
- Conclusions:
- Based on the only reliable prediction (Leadscope) of carcinogenicity on rat male, female and composite, it was concluded that the target 2-hydroxy-5-nitrobenzoic acid is NEGATIVE, although the predictions were assessed as little reliable.
- Executive summary:
Carcinogenicity on rat male, female and composite of the target was estimated by using two predictors:
Leadscope Model Applier and ACD/Percepta. The two 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. Thus, based on Leadscope predictions of carcinogenicity on rat
male, female and composite, it was concluded that the target 2-hydroxy-5-nitrobenzoic acid is NEGATIVE,
although the predictions were assessed as little reliable.
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