Sodium 3-methylsulphanilate

Skin irritation / corrosion

Administrative data

Endpoint:

skin irritation: in vivo

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 "Primary Irritation Index" 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

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

Test animals

Species:

rabbit

Strain:

not specified

Test system

Type of coverage:

occlusive

Preparation of test site:

not specified

Vehicle:

not specified

Controls:

not specified

Number of animals:

5 animals

Results and discussion

In vivo

Results

Irritation parameter:

primary dermal irritation index (PDII)

Basis:

mean

Score:

2.57

Reversibility:

no data

Remarks on result:

other: mildly irritating to the skin of rabbit

Any other information on results incl. tables

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

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Hydrotrope surfactants by OECD HPV Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as MA: Nitrenium Ion Formation AND Mechanistic Domain: SN1 AND Primary aromatic amine by DNA binding by OECD

Domain logical expression index: "d"

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

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acetoxy compounds OR Aldehydes OR alpha,beta - unsaturated functional compounds OR Aromatic amines OR Azo compounds OR Benzyl and allyl halides OR Epoxides, Aziridines OR Haloalkanes with electron-withdrawing group at beta-position OR Halotriazines and halopyrimidines OR Hydrazines OR Isocyanates OR MA: Acyl transfer via nucleophilic addition reaction OR MA: Carbenium ion formation OR MA: Direct acting Schiff base formers OR MA: Michael addition on conjugated systems with electron withdrawing group 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 addition reaction via cycloisomerization OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Radical mechanism by ROS formation OR MA: Ring opening SN2 reaction OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Nucleophilic addition OR Mechanistic Domain: Radical OR Mechanistic Domain: Schiff base OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR Monohaloalkanes as Small Alkylating Agents OR Nitro compounds OR Organic peroxides OR Polyhaloalkanes OR Ureides and Other Urea Derivatives by DNA binding by OASIS

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Aldehydes OR alpha,beta-carbonyl compounds with polarized double bonds OR alpha-haloalkanes OR Diketones OR Heterocyclic sulfenamides OR MA: Direct acylation involving a leaving group 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: Nucleophilic substitution on heterocyclic sulfenamides OR MA: Schiff base formation with carbonyl compounds OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Schiff base formation OR Mechanistic Domain: SN2 OR N-acylamides OR Thiols and disulfide compounds by Protein binding by OASIS

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as 1,2-Dihaloalkane OR Acetates OR Alkyl halides OR MA: Direct Acylation Involving a Leaving group OR MA: Episulfonium Ion Formation OR MA: SN2 reaction at a sp2 carbon atom OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: SN2 OR Polarised alkenes with a halogen leaving group by Protein binding by OECD

Domain logical expression index: "k"

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

Domain logical expression index: "l"

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

Domain logical expression index: "m"

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: "n"

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

Domain logical expression index: "o"

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

Domain logical expression index: "p"

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: "q"

Referential boundary: The target chemical should be classified as Alkyl (C<5) or benzyl ester of sulphonic or phosphonic acid (Genotox) OR Structural alert for genotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Inclusion rules not met by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Organic sulphonic salts by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr AND Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Group 14 - Metalloids Si,Ge OR Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "v"

Similarity boundary:Target: c1(N)c(C)cc(S(=O)(=O)O{-}.[Na]{+})cc1
Threshold=20%,
Dice(Atom pairs)

Domain logical expression index: "w"

Similarity boundary:Target: c1(N)c(C)cc(S(=O)(=O)O{-}.[Na]{+})cc1
Threshold=40%,
Dice(Atom pairs)

Domain logical expression index: "x"

Parametric boundary:The target chemical should have a value of log Kow which is >= -5.08

Domain logical expression index: "y"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.614

Applicant's summary and conclusion

Interpretation of results:

other: mild irritant

Remarks:

Criteria used for interpretation of results: EU

Conclusions:

By primary dermal irritation index (PDII) from QSAR,skin irritation score of sodium 3-methylsulphanilate estimated as 2.57 based on this score it is indicated that sodium 3-methylsulphanilate was mildly irritating to the skin of rabbit.

Executive summary:

By primary dermal irritation index (PDII) from QSAR,skin irritation score of sodium 3-methylsulphanilate estimated as 2.57 based on this score it is indicated that sodium 3-methylsulphanilate was mildly irritating to the skin of rabbit.