5-amino-2-anilinobenzenesulphonic acid

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to fish

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):

Danio rerio (previous name: Brachydanio rerio)

Details on test organisms:

not specified

Test type:

static

Water media type:

freshwater

Total exposure duration:

96 h

Hardness:

no data

Test temperature:

no data

pH:

no data

Dissolved oxygen:

no data

Salinity:

no data

Conductivity:

no data

Nominal and measured concentrations:

no data

Details on test conditions:

no data

Reference substance (positive control):

not required

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

195.985 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Sublethal observations / clinical signs:

The prediction was based on dataset comprised from the following descriptors: LC50
Estimation method: Takes average value from the 5 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(not "k")) ) and("l" and "m") )

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 Very fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "j"

Referential boundary:The target chemical should be classified as AN2 AND AN2 >> Michael-type addition to quinoid structures  AND AN2 >> Michael-type addition to quinoid structures  >> N-Substituted Aromatic Amines AND AN2 >> Michael-type addition to quinoid structures  >> Substituted Anilines by Protein binding by OASIS v1.4

Domain logical expression index: "k"

Referential boundary:The target chemical should be classified as Acylation OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides by Protein binding by OASIS v1.4

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.08

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.08

Conclusions:

The predicted data from QSAR model suggests the lethal concentration (LC50) for the 5-amino-2-anilinobenzenesulfonic acid was estimated to be 195.985412598 mg/L on fish Danio rerio on the basis of mortality effect.

Executive summary:

The predicted data from QSAR model suggests the lethal concentration (LC50) for the 5-amino-2-anilinobenzenesulfonic acid was estimated to be 195.985412598 mg/L on fish Danio rerio on the basis of mortality effect in static freshwater condition.

Thus, based on this value, it can be concluded that the target substance 5-amino-2-anilinobenzenesulfonic acid can be considered as non-toxic to aquatic organisms and thus cannot be further consider for aquatic classification as per the CLP criteria.

Description of key information

The predicted data from QSAR model suggests the lethal concentration (LC50) for the 5-amino-2-anilinobenzenesulfonic acid was estimated to be 195.985412598 mg/L on fish Danio rerio on the basis of mortality effect in static freshwater condition.

Thus, based on this value, it can be concluded that the target substance 5-amino-2-anilinobenzenesulfonic acid can be considered as non-toxic to aquatic organisms and thus cannot be further consider for aquatic classification as per the CLP criteria.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

195.985 mg/L

Additional information

Predicted model data and experimental study results of short term fish 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 96 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 Danio rerio fish in a static fresh water system. The predicted data suggests the lethal concentration (LC50) for the test compound was estimated to be 195.985412598 mg/l on the basis of mortality effect.       

 

Above predicted lethal concentrations supported by experimental study (Sustainability Support Services (Europe) AB- UERL laboratory; 2016) for read across chemical disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (Cas no. 3567-66-6) which is indicates Fish Acute Toxicity test according to OECD Guideline 203 was conducted for chemical disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate on fish species Danio rerio in static fresh water condition. The nominal concentration of selected for the experiment were 100 mg/l and Zebra fish were exposed to these concentration for 96 hours. The lethal concentrations LC50 was found to be >100 mg/L.

Authorative database Data bank of Environmental Properties of Chemicals (EnviChem), 2016 for various read across substance showed following results:

For read across Sodium 4-aminonaphthalene-1-sulphonate (Cas no130-13-2) indicate the Fish toxicity study was conducted for 48 hrs for evaluating the lethal concentration of test substance Sodium 4-aminonaphthalene-1-sulphonate on fish Oryzias latipes on the basis of mortality effect.During experiment the lethal concentration (LC50) for test substance Sodium 4-aminonaphthalene-1-sulphonate was found to be >4000 mg/l.

Read across chemical 7-Amino-4 hydroxy- 2 – naphthalenesulphonic acid (Cas no. 87-02-5) indicate that the Fish toxicity study was conducted for 48 hrs for evaluating the lethal concentration of test substance 7-Amino-4 hydroxy- 2 – naphthalenesulphonic acid on fish Oryzias latipes on the basis of mortality effect.During experiment the lethal concentration (LC50) for test substance 7-Amino-4 hydroxy- 2 – naphthalenesulphonic acid was found to be 480 mg/l.

And read across substance 2-Amino-8-naphthol-6-sulfonic acid (Cas no.90-51-7) indicate Fish toxicity study was conducted for 48 hrs for evaluating the lethal concentration of test substance 2-Amino-8-naphthol6-sulfonic acid on fish Oryzias latipes on the basis of mortality effect.During experiment the lethal concentration (LC50) for test substance 2-Amino-8-naphthol6-sulfonic acid was found to be 335 mg/l.

The above experimental results, are further supported by one more read across 6-aminonaphthalene-1,3-disulphonic acid (Cas no. 118-33-2) which indicates that toxic effects of the substance 6 amino-1,3 naphthalene –disulfonic acid were determined on various fish species such as Leuciscus idus, Brachydanio rerio,Salmo gaidneri, Pimephales promelas, Lepomis macrochirus, Poecilia reticulate for 96 hrs in static condition and in freshwater. During experiment the lethal concentration (LC0) value was found to be 1000 mg/l. (Chemosphere. Vol. 28, No. 12, pp. 2203.2236, 1994)

 

Thus, based on above lethal concentration values, it can be concluded that the target chemical 5-amino-2-anilinobenzenesulfonic acid (CAS No. 91-30-5) can be considered as non-toxic to fish and thus cannot be classified as hazardous as per the CLP criteria.