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Toxicological information

Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation
Remarks:
other: In silico
Type of information:
(Q)SAR
Remarks:
OECD toolbox
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)

Data source

Reference
Reference Type:
secondary source
Title:
28.02.2014 18:15 [R]: Negative; Estimation for EC3, Skin Sensitisation for CAS 13477-62-8
Author:
BASF SE
Year:
2014
Bibliographic source:
QSAR toolbox

Materials and methods

Principles of method if other than guideline:
QSAR Toolbox prediction for single chemical
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
Tetrahydro-2-isobutyl-4-methyl-2H-pyran
EC Number:
236-770-1
EC Name:
Tetrahydro-2-isobutyl-4-methyl-2H-pyran
Cas Number:
13477-62-8
Molecular formula:
C10H20O
IUPAC Name:
4-methyl-2-(2-methylpropyl)oxane
Details on test material:
SMILES:CC(C)CC1CC(C)CCO1

In vivo test system

Test animals

Species:
other: not applicable
Strain:
other: not applicable
Details on test animals and environmental conditions:
not applicable

Results and discussion

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation",EC3
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary:The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.2

Domain logical expression index: "b"

Referential boundary:The target chemical should be classified as Acylation OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Carbamates  OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Dithiocarbamates OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated aryl esters  OR Ionic interaction OR Ionic interaction >> Substituted guanidines OR Ionic interaction >> Substituted guanidines >> Guanidines OR Michael Addition OR Michael Addition >> alpha,beta-Unsaturated carbonyl compounds OR Michael Addition >> alpha,beta-Unsaturated carbonyl compounds >> Lactones OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-Carbonyl compounds with polarized double bonds  OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> Conjugated systems with electron withdrawing groups  OR Michael Addition >> Michael type addition on azoxy compounds OR Michael Addition >> Michael type addition on azoxy compounds >> Azoxy compounds  OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >> Interchange reaction with sulphur containing compounds >> Thiols and disulfide compounds  OR SN2 >> Nucleophilic substitution at a Nitrogen atom OR SN2 >> Nucleophilic substitution at a Nitrogen atom >> N-Nitroso compounds  OR SN2 >> Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> Alkyl halides  OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> N-Nitroso compounds  OR SN2 >> Nucleophilic substitution at the central carbon atom of N-nitroso compounds OR SN2 >> Nucleophilic substitution at the central carbon atom of N-nitroso compounds >> N-Nitroso_compounds  OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines and Sulfuranes  OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters  by Protein binding alerts for skin sensitization by OASIS v1.2

Domain logical expression index: "c"

Referential boundary:The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary:The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and related chemicals by Protein binding by OECD

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= -6.72

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is <= 9.57

Applicant's summary and conclusion