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Administrative data

Endpoint:
skin sensitisation: in vivo (non-LLNA)
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 S M W N 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:
other: Estimated data
Principles of method if other than guideline:
The prediction is done by using QSAR Toolbox Version 3.1
GLP compliance:
no
Type of study:
guinea pig maximisation test

Test material

Constituent 1
Chemical structure
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

In vivo test system

Test animals

Species:
guinea pig
Strain:
not specified
Sex:
not specified

Study design: in vivo (non-LLNA)

Induction
Route:
other:
Vehicle:
no data

Results and discussion

In vivo (non-LLNA)

Results
Reading:
1st reading
Group:
test chemical
Dose level:
Details not available
No. with + reactions:
0
Remarks on result:
other: Reading: 1st reading. Group: test group. Dose level: Details not available. No with. + reactions: 0.0.

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "S M W N"
Estimation method: Takes highest mode value from the 5 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" and "j" )  )

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 Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Highly reactive (GSH) OR Highly reactive (GSH) >> 2-Alken-1-als (MA) OR Highly reactive (GSH) >> 3-Alken-2-ones (MA) OR Highly reactive (GSH) >> Cinnamaldehydes (MA) OR Moderately reactive (GSH) OR Moderately reactive (GSH) >> 2-Vinyl carboxamides (MA) OR Moderately reactive (GSH) >> Alkyl 2-alkenoates (MA) OR Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) OR Moderately reactive (GSH) >> Substituted 2-Alken-1-als (MA) OR Suspect (GSH) OR Suspect (GSH) >> 2-pyranones and 2-pyridinones (MA) by Protein binding potency

Domain logical expression index: "e"

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

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 >> Acid anhydrides OR Acylation >> Direct acylation involving a leaving group >> Azalactones OR Acylation >> Direct acylation involving a leaving group >> N-acylamides OR Acylation >> Direct acylation involving a leaving group >> Sulphonyl halides OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >> Ester aminolysis >> Dithioesters OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated alkyl or aryl esters OR Acylation >> Ester aminolysis or thiolysis >> Diarylesters OR Acylation >> Ring opening acylation OR Acylation >> Ring opening acylation >> Active cyclic agents OR Ionic OR Ionic >> Electrostatic interaction of tetraalkylammonium ions with protein carboxylates OR Ionic >> Electrostatic interaction of tetraalkylammonium ions with protein carboxylates >> Tetraalkylammonium ions OR Michael addition OR Michael addition >> a,b-unsaturated carbonyl compounds OR Michael addition >> a,b-unsaturated carbonyl compounds >> Lactones_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 Nucleophilic addition OR Nucleophilic addition >> Addition to Carbon-hetero double/triple bond OR Nucleophilic addition >> Addition to Carbon-hetero double/triple bond >> Ketones OR Radical OR Radical >> Free radical formation OR Radical >> Free radical formation >> Organic peroxy compounds 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 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Activated alkyl esters OR SN2 >> Nucleophilic substitution on benzylic carbon atom OR SN2 >> Nucleophilic substitution on benzylic carbon atom >> Benzylic esters OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines and Sulfuranes OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated halogens OR SNAr >> Nucleophilic aromatic substitution on activated halogens >> Activated haloarenes by Protein binding by OASIS v1.1

Domain logical expression index: "g"

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

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.43

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= -2.08

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
According to the quantitative structure activity relationship model prediction, sodium 4-aminonaphthalene-1-sulphonate was predicted as a non- sensitizer to guinea pig skin by Guinea pig maximisation test.
Executive summary:

According to the quantitative structure activity relationship model prediction, sodium 4-aminonaphthalene-1-sulphonate was predicted as a non- sensitizer to guinea pig skin by Guinea pig maximisation test.

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