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Partition coefficient

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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
Reference:
Composition 0
Qualifier:
according to
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
Test material information:
Composition 1
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.