4-aminobenzene-1,3-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 2.3.0.1132 prediction for LD50 read across evaluation for 137-51-9

Author:

Sustainability Support Services (Europe) AB

Year:

2013

Bibliographic source:

QSAR Toolbox version 2.3

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 401 (Acute Oral Toxicity)

GLP compliance:

no

Test type:

standard acute method

Test material

Test material information

Constituent 1

Reference substance name:

4-aminobenzene-1,3-disulphonic acid

EC Number:

205-299-3

EC Name:

4-aminobenzene-1,3-disulphonic acid

Cas Number:

137-51-9

Molecular formula:

C6H7NO6S2

IUPAC Name:

4-aminobenzene-1,3-disulfonic acid

Details on test material:

- Name of test material (as cited in study report): 4-aminobenzene-1,3-disulphonic acid
- Substance type: Organic
- Physical state: solid

Test animals

Species:

rat

Strain:

other: Rattus norvegicus

Sex:

male/female

Administration / exposure

Route of administration:

oral: unspecified

Vehicle:

not specified

Details on oral exposure:

6 hrs.

Control animals:

not specified

Results and discussion

Effect levels

Sex:

male/female

Dose descriptor:

LD50

Effect level:

2 277.996 mg/kg bw

Based on:

test mat.

Any other information on results incl. tables

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

(((((((((((("a" and ("b" and ( not "c") ) ) and ("d" and ( not "e") ) ) and ("f" and ( not "g") ) ) and ("h" and ( not "i") ) ) and "j" ) and "k" ) and "l" ) and ("m" and ( not "n") ) ) and ("o" and ( not "p") ) ) and "q" ) and "r" ) and ("s" and "t" ) )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as alpha,beta - unsaturated functional compounds OR Aromatic amines OR Azo compounds OR Benzyl and allyl halides OR Compounds with halogen atom in an alpha or beta-position to a hetero atom OR Hydrazines OR Isocyanates OR Isothiocyanates OR MA: Acyl transfer via nucleophilic addition reaction OR MA: Internal SN2 reaction with aziridinium and/or cyclic sulfonic ion formation OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nitrenium and/or Carbenium ion formation OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: Nucleophilic addition reaction via cycloisomerization OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Quinone type compounds OR MA: Radical mechanism by ROS formation OR MA: ROS formation after GSH depletion OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Nucleophilic addition OR Mechanistic Domain: Radical OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Nitro compounds OR Organic peroxides OR Quinones OR Ureides and Other Urea Derivatives by DNA binding by OASIS

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aliphatic halides OR MA: Nitrenium Ion Formation OR MA: SN2 at an sp3 Carbon atom OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Primary aromatic amine OR Secondary aromatic amine OR Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Azomethyne type compounds OR MA: Addition to Carbon-hetero double/triple bond OR MA: Direct acylation involving a leaving group OR MA: Interchange reaction with sulphur containing compounds OR MA: Nucleophilic substitution at sp3 Carbon atom OR Mechanistic Domain: Acylation OR Mechanistic domain: Nucleophilic addition OR Mechanistic Domain: SN2 OR N-acylamides OR Phosphates OR Thiols and disulfide compounds by Protein binding by OASIS

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Acetates OR MA: Direct Acylation Involving a Leaving group OR Mechanistic Domain: Acylation by Protein binding by OECD

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments

Domain logical expression index: "k"

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

Domain logical expression index: "l"

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

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as No alerts for carcinogenic activity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Benzenesulfonic ethers, methylation (Nongenotox) OR Metals, oxidative stress (Nongenotox) OR Structural alert for nongenotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as H-acceptor-path3-H-acceptor by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as No alerts for in vivo mutagenicity by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "q"

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

Domain logical expression index: "r"

Similarity boundary:Target: c1(N)c(S(=O)(=O)O)cc(S(=O)(=O)O)cc1
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.43

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.465

Applicant's summary and conclusion

Interpretation of results:

not classified

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The 6 hrs acute oral median lethal dose (LD50) of 4-aminobenzene-1,3-disulphonic acid in male and female rat was estimated to be 2277.996 mg/kg of body weight. Acute toxicity of of 4-aminobenzene-1,3-disulphonic acid to rat indicates that of 4-aminobenzene-1,3-disulphonic acid does not exhibits acute toxicity by the oral route.

Executive summary:

The 6 hrs acute oral median lethal dose (LD50) of 4-aminobenzene-1,3-disulphonic acid in male and female rat was estimated to be 2277.996 mg/kg of body weight. Acute toxicity of of 4-aminobenzene-1,3-disulphonic acid to rat indicates that of 4-aminobenzene-1,3-disulphonic acid does not exhibits acute toxicity by the oral route.