5-amino-2-anilinobenzenesulphonic acid

Toxicity to microorganisms

Link to relevant study record(s)

Reference

Endpoint:

toxicity to microorganisms, other

Remarks:

QSAR Predicted data

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: Prediction is done using QSAR Toolbox version 3.4

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.4

GLP compliance:

no

Specific details on test material used for the study:

- Name of test material (as cited in study report): 5-amino-2-anilinobenzenesulfonic acid
- Molecular formula : C12H12N2O3S
- Molecular weight: 264.304 g/mol
- Substance type:Organic
- Physical state:Solid

Analytical monitoring:

not specified

Details on sampling:

not specified

Vehicle:

not specified

Details on test solutions:

not specified

Test organisms (species):

Tetrahymena pyriformis

Details on inoculum:

not specified

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Remarks on exposure duration:

not specified

Post exposure observation period:

not specified

Hardness:

not specified

Test temperature:

not specified

pH:

7.8

Dissolved oxygen:

not specified

Salinity:

not specified

Conductivity:

not specified

Nominal and measured concentrations:

not specified

Details on test conditions:

not specified

Reference substance (positive control):

not specified

Duration:

48 h

Dose descriptor:

other: IGC50

Effect conc.:

681.287 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth inhibition

The prediction was based on dataset comprised from the following descriptors: IGC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain  logical expression:Result: In Domain

(((((("a" or "b" or "c" or "d" or "e") and "f") and("g" and(not "h")) ) and "i") and "j") and("k" and "l") )

Domain logical expression index: "a"

Referential boundary:The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary:The target chemical should be classified as Aniline AND Aryl AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "c"

Referential boundary:The target chemical should be classified as Aniline AND Aryl AND Overlapping groups AND Sulfonic acid by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary:The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aliphatic Nitrogen, two aromatic attach [-N-] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfinic acid [-S(=O)OH] AND Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary:The target chemical should be classified as Amine AND Aromatic compound AND Primary amine AND Primary aromatic amine AND Secondary amine AND Secondary aromatic amine AND Sulfonic acid AND Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary:The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "g"

Referential boundary:The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "h"

Referential boundary:The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "i"

Referential boundary:The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "j"

Referential boundary:The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.56

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.36

Validity criteria fulfilled:

not specified

Conclusions:

The predicted data from QSAR Toolbox version 3.4 suggests the Inhibition growth concentration (IGC50) for the substance 5-amino-2-anilinobenzenesulfonic acid (CAS no 91-30-5) was estimated to be 681.28717041 mg/L on micro organism Tetrahymena pyriformis on the basis of growth inhibition effect in static fresh water.

Executive summary:

The predicted data from QSAR Toolbox version 3.4 suggests the Inhibition growth concentration (IGC50) for the substance 5-amino-2-anilinobenzenesulfonic acid (CAS no 91-30-5) was estimated to be 681.28717041 mg/L on micro organism Tetrahymena pyriformis on the basis of growth inhibition effect in static fresh water.

This inhibition concentration suggest that the test compound 5-amino-2-anilinobenzenesulfonic acid (CAS no 91-30-5) was non toxic to micro organisms.

Description of key information

The predicted data from QSAR Toolbox version 3.4 suggests the Inhibition growth concentration (IGC50) for the substance 5-amino-2-anilinobenzenesulfonic acid (CAS no 91-30-5) was estimated to be 681.28717041 mg/L on micro organism Tetrahymena pyriformis on the basis of growth inhibition effect in static fresh water.

Key value for chemical safety assessment

EC50 for microorganisms:

681.287 mg/L

Additional information

Predicted model data and experimental study results of toxicity to micro organism for the target chemical 5-amino-2-anilinobenzenesulfonic acid (CAS No. 91-30-5) with respective read across were reviewed to summarize the following information:

In key study the 48 hrs aquatic toxicity study was predicted to assess toxic effects of the test compound 5-amino-2-anilinobenzenesulfonic acid (CAS no. 91-30-5) and the result were predicted (SSS QSAR Prediction model, 2016). The study was based on the effects of the test compound on Tetrahymena pyriformis micro organism in a static fresh water system. The predicted data suggests the Inhibition growth concentration (IGC50) for the test compound was estimated to be 681.28717041 mg/l on the basis of growth inhibition effect.     

Whereas the experimental study for read across chemical 4,4'-diaminostilbene-2,2'-disulphonic acid (Cas no. 81-11-8) indicate that the EC0 value of benzidine-2,2'-disulphonic acid in microorganism Pseudomonas fluorescens in 24 hr study to be 1000 mg/L.(HPVIS databse;2016)

Based on above both results the 5-amino-2-anilinobenzenesulfonic acid (CAS No. 91-30-5) was consider to be non toxic to micro organisms.