Sodium 3-methylsulphanilate

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in vivo (non-LLNA)

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 "Skin Sensitisation" read across evaluation for 63450-43-1

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:

other: Estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 2.3.

GLP compliance:

no

Type of study:

guinea pig maximisation test

Test material

Test material information

Constituent 1

Reference substance name:

Sodium 3-methylsulphanilate

EC Number:

264-172-0

EC Name:

Sodium 3-methylsulphanilate

Cas Number:

63450-43-1

Molecular formula:

C7H9NO3S.Na

IUPAC Name:

sodium 3-methylsulphanilate

Details on test material:

- Name of test material: sodium 3-methylsulphanilate
- Substance type:organic
- Physical state:solid

In vivo test system

Test animals

Species:

guinea pig

Strain:

not specified

Sex:

male/female

Study design: in vivo (non-LLNA)

Induction

Route:

other: no data

Vehicle:

no data

Challenge

Route:

other: no data

Vehicle:

no data

Positive control substance(s):

not specified

Results and discussion

In vivo (non-LLNA)

Results

Reading:

1st reading

Group:

test chemical

No. with + reactions:

0

Clinical observations:

Not sensitising to skin of guinea pig

Remarks on result:

other: Reading: 1st reading. Group: test group. No with. + reactions: 0.0. Clinical observations: Not sensitising to skin of guinea pig.

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
Estimation method: Taking highest mode 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 "g" ) and ("h" and ( not "i") ) ) and ("j" and ( not "k") ) ) and "l" ) and ("m" and "n" ) )

Domain logical expression index: "a"

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

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 1,2,5-Thiadiazole 1,1-dioxide derivatives OR Acetoxy compounds OR alpha - Diketone derivatives OR alpha,beta - unsaturated functional compounds OR Aromatic amines OR Benzyl and allyl halides OR Butyrolactones OR C-Nitroso compounds OR Hydroxylamines OR Isocyanates OR Isothiocyanates OR MA: Acyl transfer via nucleophilic addition reaction OR MA: alpha, beta-unsaturated carbonyl compounds OR MA: Direct acylation involving a leaving group OR MA: Glutathione indused nitrenium ion OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Multi step Schiff base formation OR MA: Nitrenium and/or Carbenium ion formation OR MA: Nitrenium ion and/or Acyl ion formation OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: ProMichael Electrophiles activated by oxidation 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: Radical OR Mechanistic Domain: Schiff base OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR Monohaloarenes with Electron-Withdrawing Substituents OR Nitro compounds OR N-Substituted p-phenylenediamines OR o- and p-Aminophenols and p-Phenylenediamines OR Organic Sulfonyl Halides OR Sulfonates and sulfates 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 Protein binding by OASIS

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acid anhydride OR Activated alkyl or aryl esters OR Active cyclic agents OR alpha,beta-carbonyl compounds with polarized double bonds OR Azalactones OR Diketones OR Isothiazolones derivatives OR MA: Addition to Carbon-hetero double/triple bond OR MA: Direct acylation involving a leaving group OR MA: Ester aminolysis or thiolysis OR MA: Interchange reaction with sulphur containing compounds OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nucleophilic cycloaddition to diketones OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Ring opening acylation OR MA: Ring opening SN2 reaction OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic domain: Nucleophilic addition OR Mechanistic Domain: Schiff base formation OR Mechanistic Domain: SN2 OR N-acylamides OR N-acylsulphonamides OR Sulfonates OR Thiocyanates OR Thiols and disulfide compounds by Protein binding by OASIS

Domain logical expression index: "f"

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: "g"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives

Domain logical expression index: "h"

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: "i"

Referential boundary: The target chemical should be classified as Aromatic mono-and dialkylamine (Genotox) OR Benzenesulfonic ethers, methylation (Nongenotox) OR Phtalate (or buthyl) diesters and monoesters (Nongenotox) OR Primary aromatic amine,hydroxyl amine and its derived esters (Genotox) OR Structural alert for genotoxic carcinogenicity OR Structural alert for nongenotoxic carcinogenicity OR Structural alerts for both genotoxic and nongenotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "j"

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: "k"

Referential boundary: The target chemical should be classified as 1,3-dialkoxy-benzene OR No alerts for in vivo mutagenicity OR Oxolane by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "l"

Similarity boundary:Target: c1(N)c(C)cc(S(=O)(=O)O{-}.[Na]{+})cc1
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= -5.88

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.16

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 3-methylsulphanilate was predicted as not being sensitizing to Guinea pig skin by Guinea pig maximisation test.

Executive summary:

According to the quantitative structure activity relationship model prediction, sodium 3-methylsulphanilate was predicted as not being sensitizing to Guinea pig skin by Guinea pig maximisation test.