Registration Dossier
Registration Dossier
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EC number: 208-797-9 | CAS number: 542-05-2
Skin sensitisation
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:
- 2 013
- Bibliographic source:
- QSAR Toolbox version 3.1
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- GLP compliance:
- no
- Type of study:
- guinea pig maximisation test
Test material
- Reference substance name:
- 3-oxoglutaric acid
- EC Number:
- 208-797-9
- EC Name:
- 3-oxoglutaric acid
- Cas Number:
- 542-05-2
- Molecular formula:
- C5H6O5
- IUPAC Name:
- 3-oxopentanedioic acid
- Details on test material:
- SMILES:C(=O)(O)CC(=O)CC(=O)O
Constituent 1
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 chemical
- 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.
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