3-amino-4-methoxybenzenesulphonic 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: 3.57E3 mg/kg bw; Estimation for LD50 for CAS 98-42-0

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:

OECD Guideline 401 (Acute Oral Toxicity)

GLP compliance:

no

Test type:

standard acute method

Test material

Test material information

Constituent 1

Reference substance name:

3-amino-4-methoxybenzenesulphonic acid

EC Number:

202-667-5

EC Name:

3-amino-4-methoxybenzenesulphonic acid

Cas Number:

98-42-0

Molecular formula:

C7H9NO4S

IUPAC Name:

3-amino-4-methoxybenzenesulphonic acid

Test material form:

other: amorphous

Details on test material:

- Name of test material: 3-amino-4-methoxybenzenesulphonic acid
- Molecular formula: C7H9NO4S
- Molecular weight: 203.22
- Substance type: organic
- Physical state: Soild

Test animals

Species:

mouse

Strain:

Nude CD-1

Sex:

male/female

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:

male/female

Dose descriptor:

LD50

Effect level:

3 566.667 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: 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 "f" )  )

Domain logical expression index: "a"

Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)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 OASIS v1.1

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Acyl transfer via nucleophilic addition reaction OR Acylation >> Acyl transfer via nucleophilic addition reaction >> Isocyanates and isothiocyanates OR Michael addition OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-carbonyl compounds with polarized double bonds OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >> Interchange reaction with sulphur containing compounds >> Thiols and disulfide compounds OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Activated alkyl esters OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-haloalkanes OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines and Sulfuranes by Protein binding by OASIS v1.1

Domain logical expression index: "d"

Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)cc1
Threshold=40%,
Dice(Atom pairs)

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.33

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.317

Applicant's summary and conclusion

Interpretation of results:

not classified

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The acute oral median lethal dose (LD50) of 3-amino-4-methoxybenzenesulphonic acid in mouse(Nude CD-1) in 72hr study was estimated to be 3566.666748047 mg/kgbw.

Executive summary:

The acute oral median lethal dose (LD50) of 3-amino-4-methoxybenzenesulphonic acid in mouse(Nude CD-1) in72 hr study was estimated to be 3566.666748047 mg/kgbw. Thus considering the CLP Criteria for classification of the substance, it is concluded that 3-amino-4-methoxy benzene sulphonic acid could not exhibit acute toxicity in Nude CD-1 by the oral route.