Tetrahydro-2-isobutyl-4-methyl-2H-pyran

Skin sensitisation

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

Test material information

Constituent 1

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