(±)-menthone

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

The supporting QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Data is predicted by OECD QSAR Toolbox version 3.4.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: (±)-menthone
- Molecular formula: C10H18O
- Molecular weight: 154.2512 g/mol
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Analytical monitoring:

not specified

Details on sampling:

No data

Buffers:

No data

Estimation method (if used):

QSAR prediction

Details on test conditions:

No data

Remarks:

No data

Number of replicates:

No data

Positive controls:

not specified

Negative controls:

not specified

Statistical methods:

No data

Preliminary study:

No data

Test performance:

No data

Transformation products:

not specified

Details on hydrolysis and appearance of transformation product(s):

No data

Key result

DT50:

122.285 d

Type:

not specified

Remarks on result:

other: other details not available

Details on results:

No data

Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((((((((("a" or "b" )  and "c" )  and "d" )  and "e" )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and "j" )  and "k" )  and "l" )  and ("m" and ( not "n") )  )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Class 1 (narcosis or baseline toxicity) by Acute aquatic toxicity classification by Verhaar (Modified)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Known precedent reproductive and developmental toxic potential AND Piperazine-, dioxane-, morpholine-, tetrahydrothiopyran-like derivatives and cyclohexanamine (17c) by DART scheme v.1.0

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (Kb, pH 7)(Hydrowin) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (pH 6.5-7.4) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

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 OR Transition Metals by Groups of elements

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not calculated by Biodeg BioHC half-life (Biowin) ONLY

Domain logical expression index: "k"

Similarity boundary:Target: CC(C)C1CCC(C)CC1=O
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "l"

Similarity boundary:Target: CC(C)C1CCC(C)CC1=O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND (!Undefined)Group C Surface Tension > 62 mN/m by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Group All Melting Point > 200 C OR Group C Melting Point > 55 C OR Group C Vapour Pressure < 0.0001 Pa by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 100 Da

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 196 Da

Validity criteria fulfilled:

not specified

Conclusions:

The estimated half-life of 2-isopropyl-5-methylcyclohexanone was estimated to be 122.28 days, indicating that it is very negligibly hydrolysable.

Executive summary:

Hydrolysis of 2-isopropyl-5-methylcyclohexanonewas predicted using OECD QSAR toolbox version 3.4 (2017). The estimated half-life of 2-isopropyl-5-methylcyclohexanone was estimated to be 122.28 days. This value indicates that 2-isopropyl-5-methylcyclohexanone is very negligibly hydrolysable.

Description of key information

The estimated half-life of 2-isopropyl-5-methylcyclohexanone was estimated to be 122.28 days indicating that it is very negligibly hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

122.28 d

Additional information

Hydrolysis of 2-isopropyl-5-methylcyclohexanone was predicted using OECD QSAR toolbox version 3.4 (2017). The estimated half-life of 2-isopropyl-5-methylcyclohexanonewas estimated to be 122.28 days. This value indicates that 2-isopropyl-5-methylcyclohexanoneis very negligibly hydrolysable.