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: Prerdicted data
Title:
[R]: Non sensitizer; Estimation for S M W N for CAS 119-70-0
Author:
Sustainability Support Services (Europe) AB
Year:
2013
Bibliographic source:
QSAR Toolbox version 3.1

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: Estimated data
Principles of method if other than guideline:
The prediction is done by using QSAR Toolbox Version 3.1
GLP compliance:
no
Type of study:
guinea pig maximisation test

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:c1(Nc2ccc(N)cc2)c(S(=O)(=O)O)cc(N)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: unsecified
Vehicle:
no data
Challenge
Route:
other: no data
Vehicle:
no data

Results and discussion

In vivo (non-LLNA)

Results
Reading:
1st reading
Group:
test group
No. with + reactions:
0
Clinical observations:
Non-sensitizer
Remarks on result:
other: Reading: 1st reading. Group: test group. No with. + reactions: 0.0. Clinical observations: Non-sensitizer.

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "S M W N"
Estimation method: Takes highest mode value from the 3 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(Nc2ccc(N)cc2)c(S(=O)(=O)O)cc(N)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Highly reactive (GSH) OR Highly reactive (GSH) >> 3-Alken-2-ones (MA) OR Moderately reactive (GSH) OR Moderately reactive (GSH) >> 2-Vinyl carboxamides (MA) OR Moderately reactive (GSH) >> Alkyl 2-alkenoates (MA) OR Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) OR Moderately reactive (GSH) >> Substituted 2-Alken-1-als (MA) OR Suspect (GSH) OR Suspect (GSH) >> 2-pyranones and 2-pyridinones (MA) by Protein binding potency

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.1

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated alkyl or aryl esters OR Ionic OR Ionic >> Electrostatic interaction of tetraalkylammonium ions with protein carboxylates OR Ionic >> Electrostatic interaction of tetraalkylammonium ions with protein carboxylates >> Tetraalkylammonium ions by Protein binding alerts for skin sensitization by OASIS v1.1

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.41

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= -2.36

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
According to the quantitative structure activity relationship model prediction, 5-amino-2-(p-aminoanilino)benzenesulphonic acid was predicted as a non- sensitizing to guinea pig skin by Guinea pig maximisation test
Executive summary:

According to the quantitative structure activity relationship model prediction, 5-amino-2-(p-aminoanilino)benzenesulphonic acid was predicted as a non- sensitizing to guinea pig skin by Guinea pig maximisation test