3-acetamido-5-amino-4-hydroxybenzenesulphonic acid

Endpoint summary

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

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

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:

Draize test

Species:

human

Strain:

not specified

Sex:

not specified

Route:

other: unspecified

Vehicle:

unchanged (no vehicle)

Positive control substance(s):

not specified

Reading:

1st reading

Group:

test chemical

No. with + reactions:

0

Clinical observations:

negative skin sensitisation

Remarks on result:

other: Reading: 1st reading. Group: test group. No with. + reactions: 0.0. Clinical observations: negative skin sensitisation.

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 ("e" and ( not "f") ) ) and ("g" and "h" ) )

Domain logical expression index: "a"

Similarity boundary:Target: c1(N)c(O)c(NC(C)=O)cc(S(=O)(=O)O)c1
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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as a,b-unsatuarted aldehydes OR Acid anhydride OR Activated alkyl esters OR Activated alkyl or aryl esters OR Activated haloarenes OR Active cyclic agents OR Aldehydes OR alpha,beta-carbonyl compounds with polarized double bonds OR alpha,beta-carbonyl compounds with polarized triple bond OR alpha-activated haloalkanes OR Amide OR Azalactones OR Benzylic esters OR Carbamates OR C-Nitroso compounds OR Diacylperoxides OR Diarylesters OR Diketones OR Dithioester OR Epoxides, Aziridines and Sulfuranes OR Isocyanates and isothiocyanates OR Isothiazolones derivatives OR Ketones OR Lactones OR MA: a,b-unsaturated carbonyl compounds OR MA: Acyl transfer via nucleophilic addition reaction OR MA: Addition to Carbon-hetero double/triple bond OR MA: Direct acylation involving a leaving group OR MA: Electrostatic interaction of tetraalkylammonium ions with protein carboxylates OR MA: Ester aminolysis OR MA: Ester aminolysis or thiolysis OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nucleophilic addition at polarized N-functional double bond OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic cycloaddition to diketones OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Nucleophilic substitution on benzylic carbon atom OR MA: Pyrazolones and pyrazolidinones derivatives OR MA: Quinone type compounds OR MA: Ring opening acylation OR MA: Ring opening SN2 reaction OR MA: Schiff base formation with carbonyl compounds OR Mechanistic Domain: Acylation OR Mechanistic Domain: Ionic OR Mechanistic Domain: Michael addition OR Mechanistic domain: Nucleophilic addition OR Mechanistic Domain: Schiff base formation OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR N-acylamides OR N-acylsulphonamides OR N-sulfonylazomethyne compounds OR Pyrazolones and pyrazolidinones OR Quinones OR Sulfonates OR Sulphonyl halides OR Tetraalkylammonium ions OR Thiocyanates OR Thiophosphates by Protein binding by OASIS

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Group All log Kow < -3.1 AND Group All Melting Point > 200 C AND Group CNS log Kow < 0.5 AND Group CNS log Kow < -2 AND Group CNS Melting Point > 120 C AND Group CNS Melting Point > 50 C by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Exclusion rules not met OR Group C Melting Point > 55 C OR Group C Vapour Pressure < 0.0001 Pa OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN Melting Point > 180 C OR Group CN Molecular Weight > 290 g/mol OR Group CN Vapour Pressure < 0.001 Pa by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "g"

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

Domain logical expression index: "h"

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

Interpretation of results:

not sensitising

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The substance 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid was found to be non sensitizing to skin of human.

Executive summary:

As per the QSAR prediction, the test material, 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid, was estimated to be non sensitizing to skin of human and so will not be considered for classification as per the C&L regulation.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

As per the QSAR prediction, the test material, 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid, was estimated to be non sensitizing to skin of human and so will not be considered for classification as per the C&L regulation. Based on the weight of evidence for the target substance 3-acetamido-5-amino-4-hydroxy benzene sulphonic acid, it is evident that the substance do not have sensitising effect on skin.

Migrated from Short description of key information:

The substance 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid was estimated to be non sensitizing to human skin.

Justification for selection of skin sensitisation endpoint:

The substance 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid was found to be non sensitizing to skin of human

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

3-acetamido-5-amino-4-hydroxybenzenesulphonic acid, was estimated to be non sensitizing to skin of human and so will not be considered for classification as per the C&L regulation.