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Toxicological information

Skin sensitisation

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Administrative data

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

Data source

Reference
Reference Type:
other: Predicted data
Title:
R: QSAR Toolbox 3.1: Non sensitizer; Estimation for S M W N for CAS 542-05-2
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
GLP compliance:
no
Type of study:
guinea pig maximisation test

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:C(=O)(O)CC(=O)CC(=O)O

In vivo test system

Test animals

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

Study design: in vivo (non-LLNA)

Induction
Route:
other:
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:
Non sensitizer
Remarks on result:
other: Reading: 1st reading. Group: test group. 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 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 ("i" and "j" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Carbonyl, aliphatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Dithioesters OR SN2 OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Activated alkyl esters by Protein binding by OASIS v1.1

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Not categorized by OECD HPV Chemical Categories

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Primary amines by OECD HPV Chemical Categories

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "h"

Similarity boundary:Target: C(=O)(O)CC(=O)CC(=O)O
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.02

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.76

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
The substance 3-oxoglutaric acid is found to be non-sensitising to the skin of guinea pig based upon the predicted results that were obtained using the QSAR model.
Executive summary:

The substance 3-oxoglutaric acid is found to be non-sensitising to the skin of guinea pig based upon the predicted results that were obtained using the QSAR model.