Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
eye 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 MMAS read across evaluation for 137-51-9
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

Constituent 1
Chemical structure
Reference substance name:
4-aminobenzene-1,3-disulphonic acid
EC Number:
205-299-3
EC Name:
4-aminobenzene-1,3-disulphonic acid
Cas Number:
137-51-9
Molecular formula:
C6H7NO6S2
IUPAC Name:
4-aminobenzene-1,3-disulphonic acid
Details on test material:
- Name of test material (as cited in study report): 4-aminobenzene-1,3-disulphonic acid
- Substance type: Organic
- Physical state: solid

Test animals / tissue source

Species:
rabbit
Strain:
not specified

Test system

Vehicle:
not specified
Controls:
not specified
Duration of treatment / exposure:
1-3  days
Number of animals or in vitro replicates:
3-6 animals

Results and discussion

In vivo

Results
Irritation parameter:
other: MMAS(modified maximum average score (MMAS))
Basis:
mean
Score:
54.6
Reversibility:
not specified
Remarks on result:
other: irritating to eye of rabbit

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: MMAS
Estimation method: Taking average 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 ( not "g") ) ) and ("h" and ( not "i") ) ) and ("j" and ( not "k") ) ) and "l" ) and "m" ) and "n" ) and "o" ) and "p" ) and ("q" and ( not "r") ) ) and ("s" and "t" ) )

Domain logical expression index: "a"

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

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 Acyl halides OR alpha,beta - unsaturated functional compounds OR Aromatic amines OR Compounds with halogen atom in an alpha or beta-position to a hetero atom OR Epoxides, Aziridines OR Haloalkanes with electron-withdrawing group at beta-position OR MA: Carbenium ion formation OR MA: Direct acylation involving a leaving group OR MA: E2 elimination reaction with epoxide formation OR MA: Internal SN2 reaction with aziridinium and/or cyclic sulfonic ion formation OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Radical mechanism by ROS formation OR MA: Ring opening SN2 reaction OR MA: ROS formation after GSH depletion OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Radical OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Mechannistic Domain: Elimination (E2) OR Monohaloalkanes as Small Alkylating Agents OR Nitro compounds OR Polyhaloalkanes OR Thiols OR Vicinal haloalcohols by DNA binding by OASIS

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aliphatic halides OR Aliphatic tertiary amines OR Arenes OR Furans OR MA: Iminium Ion Formation OR MA: P450 Mediated Activation of Heterocyclic Ring Systems OR MA: P450 Mediated Activation to Quinones and Quinone-type Chemicals OR MA: SN2 at an sp3 Carbon atom OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 by DNA binding by OECD

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Dithiocarbamates OR MA: Ester aminolysis OR MA: Interchange reaction with sulphur containing compounds OR Mechanistic Domain: Acylation OR Mechanistic Domain: SN2 OR Thiols and disulfide compounds by Protein binding by OASIS

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Acetates OR MA: Direct Acylation Involving a Leaving group OR Mechanistic Domain: Acylation by Protein binding by OECD

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Protein Binding Potency

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Halogenated hydrocarbons (SN2) OR Non-reactive (GSH) by Protein Binding Potency

Domain logical expression index: "l"

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

Domain logical expression index: "m"

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

Domain logical expression index: "n"

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: "o"

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

Domain logical expression index: "p"

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

Domain logical expression index: "q"

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: "r"

Referential boundary: The target chemical should be classified as Halogenated benzene (Nongenotox) OR Hydrazine (Genotox) OR Structural alert for genotoxic carcinogenicity OR Structural alert for nongenotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is >= -7

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.977

Applicant's summary and conclusion

Interpretation of results:
irritating
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
The modified maximum average score (MMAS) from QSAR eye irritation score of 4-aminobenzene-1,3-disulphonic acid is estimated as 54.6. This score indicates that 4-aminobenzene-1,3-disulphonic acid is irritating to the eye of rabbit.(as the criteria MMAS ≤ 59 is irritating).
Executive summary:

The modified maximum average score (MMAS) from QSAR eye irritation score of 4-aminobenzene-1,3-disulphonic acid is estimated as 54.6. This score indicates that 4-aminobenzene-1,3-disulphonic acid is irritating to the eye of rabbit.(as the criteria MMAS ≤ 59 is irritating).