Potassium 2-hydroxy-5-nitrobenzoate

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

Test material information

Constituent 1

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.

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.