trans-menthone

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

Experimental test result performed using standard test guidelines

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Principles of method if other than guideline:

To determine octanol water partition coefficient of test chemical (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one by HPLC method

GLP compliance:

not specified

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

- Name of test material (IUPAC name): (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one- Common name: Menthone - Molecular formula: C10H18O- Molecular weight: 154.2512 g/mol- Smiles notation: C1([C@@H](CC[C@@H](C1)C)C(C)C)=O- InChl: 1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3- Substance type: Organic- Physical state: Liquid

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

2.295

Temp.:

25 °C

Remarks on result:

other: test chemical is hydrophilic nature

Tables: 1

Reference substance	Log Pow	Rt1	Rt2	Rt3	Mean Rt ± S.D.	k	Log k
Formamide	NA	0.897	0.899	0.9	0.899 ±0.000	0	0
Acetanilide	1	1.224	1.225	NA	1.2245±0.001	0.3635	-0.4395
Acetophenone	1.7	1.45	1.46	NA	1.455±0.007	0.455	-0.342
Benzophenone	3.2	2.448	2.393	NA	2.4205±0.039	1.695	0.2292
4-Methoxyphenol	1.3	1.219	1.222	NA	1.2205±0.002	0.3591	-0.4448
Phenol	1.5	1.279	1.278	NA	1.2785±0.001	0.4237	-0.3729
Benzene	2.1	1.501	1.504	NA	1.5025±0.002	0.6731	-0.1719
Biphenyl	4	4.714	4.743	NA	4.7285±0.021	4.2655	0.63
Methylbenzoate	2.1	1.759	1.754	NA	1.7565±0.004	0.956	-0.0195
BenzylBenzoate	4	4.047	4.014	NA	4.0305±0.023	3.488	0.5426
1,4-Dichlorobenzene	3.4	3.447	3.497	NA	3.472±0.035	2.866	0.4573
1,2,4-Trichlorobenzene	4.2	5.617	5.609	NA	5.613±0.006	5.25	0.7202
Bromobenzene	3	2.771	2.762	NA	2.7665±0.006	2.08	0.3181
2,3-Dichloroaniline	2.8	1.823	1.826	NA	1.8245±0.002	1.031	0.0133
2-Nitrophenol	1.8	1.502	1.511	NA	1.5065±0.006	0.6776	-0.169
Nitrobenzene	1.9	1.567	1.564	NA	1.539±0.002	0.7138	-0.1464
2,6-Dichlorobenzonitrile	2.6	1.799	1.804	NA	1.8015±0.004	1.006	0.0026
Diphenylamine	3.4	2.739	2.753	NA	2.746±0.010	2.057	0.3132
Cinnamylalcohol	1.9	1.361	1.369	NA	1.365±0.006	0.52	-0.284
Benzylalcohol	1.1	1.3	1.295	NA	1.2975±0.004	0.4448	-0.3518
Toluene	2.7	2.685	2.69	NA	2.6875±0.004	1.9927	0.2994
Ethylbenzene	3.2	3.61	3.599	NA	3.6045±0.008	3.01	0.4786
n-Butylbenzene	4.6	7.963	7.966	NA	7.9645±0.002	7.8691	0.8959
Naphthalene	3.6	3.263	3.278	NA	3.2705±0.011	2.641	0.4218
Diphenylether	4.2	4.366	4.378	NA	4.372±0.008	3.8685	0.5875
Allylphenylether	2.9	2.649	2.635	NA	2.642±0.010	1.942	0.2882
2,6-Diphenylpyridine	4.9	6.987	7.005	NA	6.996±0.013	6.79	0.8319

Table 2

Test substance		K	Log k	Log Pow by Generalized Calibration Graph	Mean of Log Pow ± S.D.
Rt1	1.714	0.907	-0.042	2.293	2.295±0.002
Rt2	1.716	0.909	-0.041	2.296

Conclusions:

The partition coefficient (n-octanol/water) of test substance (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one (CAS no. 89-80-5) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 2.295 dimensionless at 25°C.

Executive summary:

The partition Coefficient n-octanol/water of test chemical (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one (CAS no. 89 -80 -5) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Acetanilide, Acetophenone, Benzophenone, 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4-Trichlorobenzene,Bromobenzene, 2,3-Dichloroaniline, 2-Nitrophenol, Nitrobenzene, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, Benzyl alcohol, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Diphenyl ether, Allyl phenyl ether, 2,6-Diphenylpyridine having Pow value ranging from 1 to 4.9. The Log Pow value was determined to be 2.295 dimensionless at 25°C.This value indicates that the substance (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one (CAS no. 89 -80 -5) is hydrophilic in nature.

Description of key information

The partition coefficient (n-octanol/water) of test substance (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one (CAS no. 89-80-5) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 2.295 dimensionless at 25°C temperature.

Key value for chemical safety assessment

Log Kow (Log Pow):

2.295

at the temperature of:

25 °C

Additional information

The partition Coefficient n-octanol/water of test chemical (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one (CAS no. 89 -80 -5) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Acetanilide, Acetophenone, Benzophenone, 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4-Trichlorobenzene,Bromobenzene, 2,3-Dichloroaniline, 2-Nitrophenol, Nitrobenzene, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, Benzyl alcohol, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Diphenyl ether, Allyl phenyl ether, 2,6-Diphenylpyridine having Pow value ranging from 1 to 4.9. The Log Pow value was determined to be 2.295 dimensionless at 25°C.This value indicates that the substance (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one (CAS no. 89 -80 -5) is hydrophilic in nature.