5-amino-2-(p-aminoanilino)benzenesulphonic acid

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: Predicted data

Title:

[R]: 101 mg/L; Estimation for EC50 for CAS 119-70-0

Author:

Sustainability Support Services (Europe) AB

Year:

2013

Bibliographic source:

QSAR Toolbox version 3.1

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

The prediction is done by using QSAR Toolbox Version 3.1

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

5-amino-2-(p-aminoanilino)benzenesulphonic acid

EC Number:

204-344-4

EC Name:

5-amino-2-(p-aminoanilino)benzenesulphonic acid

Cas Number:

119-70-0

Molecular formula:

C12H13N3O3S

IUPAC Name:

5-amino-2-[(4-aminophenyl)amino]benzene-1-sulfonic acid

Details on test material:

SMILES:c1(Nc2ccc(N)cc2)c(S(=O)(=O)O)cc(N)cc1

Test organisms

Test organisms (species):

Daphnia magna

Study design

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Remarks on exposure duration:

Duration : 2 days

Test conditions

Test temperature:

Water temperature: 20 Celsius

Salinity:

44.4;53.7 milligrams per lite

Results and discussion

Effect concentrations

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

101.374 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

Any other information on results incl. tables

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" and ("b" and ( not "c") )  )  and "d" )  and ("e" and ( not "f") )  )  and ("g" and "h" )  )

Domain logical expression index: "a"

Similarity boundary:Target: c1(Nc2ccc(N)cc2)c(S(=O)(=O)O)cc(N)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Halo-pyrimidines by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Not categorized by OECD HPV Chemical Categories

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Alkyl sulfates by OECD HPV Chemical Categories

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.67

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.14

Applicant's summary and conclusion

Conclusions:

The effective concentration (EC50) value of 5-amino-2-(p-aminoanilino)benzenesulphonic acid in aquatic invertebrate (Daphnia magna) in a 48 hr study on the basis of intoxication effect was found to be 101.37 mg/L.

Executive summary:

The effective concentration (EC50) value of 5-amino-2-(p-aminoanilino)benzenesulphonic acid in aquatic invertebrate (Daphnia magna) in a 48 hr study on the basis of intoxication effect was found to be 101.37 mg/L.