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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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 98-37-3
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:
Data is predicted by QSAR toolbox version 2.3
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
3-amino-4-hydroxybenzenesulphonic acid
EC Number:
202-662-8
EC Name:
3-amino-4-hydroxybenzenesulphonic acid
Cas Number:
98-37-3
Molecular formula:
C6H7NO4S
IUPAC Name:
3-amino-4-hydroxybenzenesulphonic acid
Test material form:
solid: crystalline
Details on test material:
- Name of test material : 3-amino-4-hydroxybenzenesulphonic acid
-Substance type-organic
-physical state-crystalline solid.

Test animals / tissue source

Species:
rabbit
Strain:
not specified

Test system

Vehicle:
not specified
Duration of treatment / exposure:
1-3 days

Results and discussion

In vivo

Results
Irritation parameter:
other: MMAS(modified maximum average score )
Basis:
mean
Score:
33.5
Reversibility:
not specified
Remarks on result:
other: irritating

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 4 nearest neighbours
Domain logical expression:Result: In Domain

(("a" and ("b" and ( not "c") ) ) and ("d" and "e" ) )

Domain logical expression index: "a"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alpha, beta- unsaturated esters OR Aromatic nitro OR Epoxides OR MA: Direct Acting Epoxides and related OR MA: Nitrenium Ion Formation OR MA: Polarised Alkenes_Michael addition OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 by DNA binding by OECD

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.99

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.6

Applicant's summary and conclusion

Interpretation of results:
irritating
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
By MMAS(modified maximum average score (MMAS)) from QSAR, eye irritation score of 3-amino-4-hydroxybenzenesulphonic acid was estimated as 33.5.Based on this score 3-amino-4-hydroxybenzenesulphonic acid was found to be irritating to the eye of rabbit.
Executive summary:

The modified maximum average score (MMAS) from QSAR eye irritation score of 3-amino-4-hydroxybenzenesulphonic acid was estimated as 33.5. This score indicates that 3-amino-4-hydroxybenzenesulphonic acid is irritating to the eye of rabbit.(as the criteria MMAS <25 is not irritating).