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Short-term toxicity to aquatic invertebrates

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Reference
Endpoint:
short-term toxicity to aquatic invertebrates
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
Specific details on test material used for the study:
- Name of test material (as cited in study report): Benzenesulfonic acid, 5-amino-2-(phenylamino)-
- Molecular formula: C12 H12 N2 O3 S
- Molecular weight : 264.304 g/mol
- Smiles notation: O=S(=O)(O)c1c(Nc2ccccc2)ccc(N)c1
- InChl: 1S/C12H12N2O3S/c13-9-6-7-11(12(8-9)18(15,16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2,(H,15,16,17)
- 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):
Daphnia magna
Details on test organisms:
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:
not specified
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:
EC50
Effect conc.:
152.129 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

(((((("a" or "b" or "c" or "d" or "e") and("f" and(not "g")) ) and "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 Strong binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "g"

Referential boundary:The target chemical should be classified as Moderate binder, NH2 group OR Non binder, impaired OH or NH2 group OR Non binder, non cyclic structure OR Weak binder, NH2 group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "h"

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: "i"

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

Domain logical expression index: "j"

Referential boundary:The target chemical should be classified as No alert found by Protein binding alerts for Chromosomal aberration by OASIS v.1.2

Domain logical expression index: "k"

Referential boundary:The target chemical should be classified as AN2 OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic Aromatic Amines OR Radical mechanism OR Radical mechanism >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base OR Radical mechanism >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR SE reaction (CYP450-activated heterocyclic amines) OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR SR reaction (peroxidase-activated heterocyclic amines) OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines by Protein binding alerts for Chromosomal aberration by OASIS v.1.2

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of logP Multicase which is >= -1.22

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of logP Multicase which is <= 3.74

Validity criteria fulfilled:
not specified
Conclusions:
The predicted data suggests the effective concentration (EC50) for theBenzenesulfonic acid, 5-amino-2-(phenylamino)-(91-30-5) wasestimated to be 152.128555298 mg/Lon the basis of intoxication.Based on the result, the Benzenesulfonic acid, 5-amino-2-(phenylamino)- was considered to be not classified as per CLP regulations.
Executive summary:

48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects ofBenzenesulfonic acid, 5-amino-2-(phenylamino)-(91-30-5)and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for theBenzenesulfonic acid, 5-amino-2-(phenylamino)-(91-30-5) wasestimated to be 152.128555298 mg/Lon the basis of intoxication.

Based on the result, the Benzenesulfonic acid, 5-amino-2-(phenylamino)- was considered to be not classified as per CLP regulations.

Description of key information

48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects ofBenzenesulfonic acid, 5-amino-2-(phenylamino)-(91-30-5)and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for theBenzenesulfonic acid, 5-amino-2-(phenylamino)-(91-30-5) wasestimated to be 152.128555298 mg/Lon the basis of intoxication.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Effect concentration:
152.129 mg/L

Additional information

Various predicted studies and read across study for Benzenesulfonic acid, 5-amino-2-(phenylamino)-(91-30-5) were reviewed to summarize the following information: 

48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects of Benzenesulfonic acid, 5-amino-2-(phenylamino)-(91-30-5)and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for theBenzenesulfonic acid, 5-amino-2-(phenylamino)-(91-30-5) wasestimated to be 152.128555298 mg/Lon the basis of intoxication.

48 hrs aquatic toxicity studies(EPI suite, ECOSAR version 1.1, 2016) were conducted to assess toxic effects of theBenzenesulfonic acid, 5-amino-2-(phenylamino)-(91-30-5) and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the lethal concentration (LC50) forBenzenesulfonic acid, 5-amino-2-(phenylamino)-(91-30-5) was estimated to be 89374.367mg/l.

Study on read across chemical Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate was performed by Abitec laboratory Determination of the inhibition of the mobility of daphnids was carried out with the substance Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate according to OECD Guideline 202. The substance was tested at the concentrations 0 and 100 mg/L. Effects on immobilisation were observed for 48 hours. The median effective concentration (EC50) for the test substance, Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate, in Daphnia magna was determined to be >100 mg/L for immobilisation effects.This value indicates that the substance is likely to be non-hazardous to aquatic invertebrates and can be classified as "not classified" as per the CLP criteria.

Study on another read across chemical 2-Aminoanthraquinone (117-79-3) which has 50-60% structural similarity short term toxicity to aquatic invertebrates test (Ecotox database, U.S Environmental Protection Agency,2016) was performed in Daphnia magna. The experiment period was of 48 hrs. On the basis of intoxication the EC50 value for 2-Aminoanthraquinone was determined to be 378 mg/l. Based on the result the test chemical 2-Aminoanthraquinone (117-79-3) was considered to be not classified as per the CLP regulations.

From results of prediction data of target chemical Benzenesulfonic acid, 5-amino-2-(phenylamino)-,laboratory study of read across chemicals Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (3567-66-6) and 2-Aminoanthraquinone (117-79-3) which are 50-60% structurally similar to target, suggests that the Benzenesulfonic acid, 5-amino-2-(phenylamino)-was considered to be not hazardous to aquatic invertebrates and can be called to be not classified chemical as per the CLP regulations.

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