Sodium 4-aminonaphthalene-1-sulphonate

Acute Toxicity: oral

Administrative data

Endpoint:

acute toxicity: oral

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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 [R]: Estimation for LD50 for CAS 130-13-2

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:

Sodium 4-aminonaphthalene-1-sulphonate

EC Number:

204-975-5

EC Name:

Sodium 4-aminonaphthalene-1-sulphonate

Cas Number:

130-13-2

Molecular formula:

C10H9NO3S.Na

IUPAC Name:

sodium 4-aminonaphthalene-1-sulfonate

Test material form:

solid: crystalline

Details on test material:

-Substance Name :Sodium 4-aminonaphthalene-1-sulphonate
-Molecular Formula : C10H9NO3S.Na
-SMILES:c1(S(=O)(=O)O{-}.[Na]{+})c2c(c(N)cc1)cccc2

Test animals

Species:

rat

Strain:

Wistar

Sex:

not specified

Administration / exposure

Route of administration:

oral: unspecified

Vehicle:

not specified

Results and discussion

Effect levels

Sex:

not specified

Dose descriptor:

LD50

Effect level:

2 230.799 mg/kg bw

Based on:

test mat.

Remarks on result:

other: No acute oral toxicity in low concentrations

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

Domain logical expression index: "a"

Similarity boundary:Target: c1(S(=O)(=O)O{-}.[Na]{+})c2c(c(N)cc1)cccc2
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: c1(S(=O)(=O)O)c2c(c(N)cc1)cccc2
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.1

Domain logical expression index: "d"

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 Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Acid anhydrides OR Acylation >> Direct acylation involving a leaving group >> N-acylamides 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 by Protein binding by OASIS v1.1

Domain logical expression index: "e"

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

Domain logical expression index: "f"

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 by Protein binding by OECD

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= -6.34

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.463

Applicant's summary and conclusion

Interpretation of results:

practically nontoxic

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The LD50 value as predicted by the QSAR model was found to be 2230 mg/Kg bw of Rat by the oral route. This value suggests that sodium 4-aminonaphthalene-1-sulphonate 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 2230 mg/Kg bw of Rat by the oral route. This value suggests that sodium 4-aminonaphthalene-1-sulphonate shall not exhibit acute toxicity by the oral route within this concentration range