Benzidine-2,2'-disulphonic acid

Acute Toxicity: oral

Administrative data

Endpoint:

acute toxicity: oral

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: QSAR Toolbox 3.1: 3,4E3 mg/kg bw; Estimation for LD50 for CAS 117-61-3

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:

OECD Guideline 423 (Acute Oral toxicity - Acute Toxic Class Method)

GLP compliance:

no

Test type:

standard acute method

Test material

Test material information

Constituent 1

Reference substance name:

Benzidine-2,2'-disulphonic acid

EC Number:

204-200-0

EC Name:

Benzidine-2,2'-disulphonic acid

Cas Number:

117-61-3

Molecular formula:

C12H12N2O6S2

IUPAC Name:

4,4'-diamino-[1,1'-biphenyl]-2,2'-disulfonic acid

Details on test material:

SMILES:c1(-c2c(S(=O)(=O)O)cc(N)cc2)c(S(=O)(=O)O)cc(N)cc1

Test animals

Species:

rat

Strain:

Sprague-Dawley

Sex:

not specified

Administration / exposure

Route of administration:

oral: gavage

Vehicle:

not specified

Doses:

no data

No. of animals per sex per dose:

no data

Control animals:

not specified

Results and discussion

Effect levels

Sex:

not specified

Dose descriptor:

LD50

Effect level:

3 400 mg/kg bw

Based on:

test mat.

Remarks on result:

other: sex details not given

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

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 No alert found by Protein binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Activated halo-benzenes 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 Bioavailable by Lipinski Rule Oasis

Domain logical expression index: "f"

Similarity boundary:Target: c1(-c2c(S(=O)(=O)O)cc(N)cc2)c(S(=O)(=O)O)cc(N)cc1
Threshold=50%,
Dice(Atom centered fragments)

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.41

Applicant's summary and conclusion

Interpretation of results:

not classified

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The LD50 value as predicted by the QSAR model was found to be 3400 mg/Kg bw of Rat by the oral route. This value suggests that benzidine-2,2'-disulphonic acid shall not exhibit acute toxicity by the oral route within this concentration range

Executive summary:

The LD50 value as predicted by the QSAR model was found to be 3400 mg/Kg bw of Rat by the oral route. This value suggests that benzidine-2,2'-disulphonic acidshall not exhibit acute toxicity by the oral route within this concentration range