Registration Dossier

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 98-42-0
Author:
Sustainability Support Services (Europe) AB
Year:
2013
Bibliographic source:
QSAR Toolbox Version 2.3

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other:
Principles of method if other than guideline:
Data is predicted by QSAR Toolbox version 2.3
GLP compliance:
no
Type of study:
guinea pig maximisation test

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:c1(OC)c(N)cc(S(=O)(=O)O)cc1

In vivo test system

Test animals

Species:
guinea pig
Strain:
not specified
Sex:
not specified

Study design: in vivo (non-LLNA)

Induction
Route:
other: unspecified
Vehicle:
no data
Challenge
Route:
other: Unspecified
Vehicle:
no data

Results and discussion

In vivo (non-LLNA)

Results
Reading:
1st reading
Group:
test group
Clinical observations:
Strong Sensitising
Remarks on result:
other: Reading: 1st reading. Group: test group. Clinical observations: Strong Sensitising.

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 ("c" and ( not "d") ) ) and "e" ) and "f" ) and "g" ) and ("h" and ( not "i") ) ) and ("j" and "k" ) )

Domain logical expression index: "a"

Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)cc1
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as 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: "d"

Referential boundary: The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr by Chemical elements

Domain logical expression index: "e"

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

Domain logical expression index: "f"

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

Domain logical expression index: "g"

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: "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 Benzenesulfonic ethers, methylation (Nongenotox) OR Phtalate (or buthyl) diesters and monoesters (Nongenotox) OR Structural alert for nongenotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.47

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.781

Applicant's summary and conclusion

Interpretation of results:
sensitising
Remarks:
Migrated information Strong sensitizer Criteria used for interpretation of results: EU
Conclusions:
According to the quantitative structure activity relationship model prediction, 3-amino-4-methoxybenzenesulphonic acid was predicted by Guinea pig maximisation test as being sensitizing to guinea pig skin.
Executive summary:

According to the quantitative structure activity relationship model prediction, 3-amino-4-methoxybenzenesulphonic acid was predicted by Guinea pig maximisation test as being sensitizing to guinea pig skin.