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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Experimental starting date: 03 January 2017 Experimental completion date: 23 March 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Identification: 4-tert-butylcyclohexyl methacrylate
(CAS 46729-07-1)
Appearance/physical state: clear colourless liquid (on melting)
Batch: DAR-16030
Purity: 89.2%
Expiry / retest date: 01 August 2018
Storage conditions: approximately 4 °C, in the dark
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
>= 5.83 - <= 6.07
Temp.:
30 °C
pH:
5.3

Results

 Preliminary Estimate

The log10Powwas calculated to be 5.32.

 DefinitiveTest

Calibration 

The retention times of the dead time and the retention times, capacity factors (k') and log10Powvalues for the reference standards are shown in the following tables:

Dead time

Retention Time (mins)

Mean retention time (mins)

Injection 1

Injection 2

Thiourea

1.351

1.356

1.353

Standard

Retention time (mins)

Capacity factor (k')

Log10k'

Log10Pow

Injection 1

Injection 2

Mean

Benzene

2.405

2.405

2.405

0.777

-0.109

2.1

Toluene

3.115

3.110

3.112

1.300

0.114

2.7

Naphthalene

3.887

3.878

3.882

1.869

0.272

3.6

Phenanthrene

7.318

7.308

7.313

4.404

0.644

4.5

Triphenylamine

20.272

20.287

20.279

13.986

1.146

5.7

DDT

29.218

29.208

29.213

20.587

1.314

6.5

Partition coefficient of sample 

The retention times, capacity factors and log10Powvalues determined for the sample are shown in the following table:

Peak Number

Injection

Retention time (mins)

Capacity factor (k')

Log10k'

Log10Pow

Mean
Log10Pow

1

1

18.897

12.96

1.113

5.83

5.83

2

18.926

12.99

1.114

5.83

2

1

22.420

15.57

1.192

6.07

6.07

2

22.434

15.58

1.193

6.07

Log10Powrange:         6.80 x 105to 1.17 x 106
Partition coefficient:  5.83 to 6.07

 Discussion

In the absence of any relevant dissociating functional groups, no specific manipulation of the mobile phase pH was required to ensure that the test item was analyzed in a neutral, un-ionized form. Therefore the determination was performed at an approximately neutral pH.



Conclusions:
The partition coefficient of the test item has been determined to be across the range log10 Pow 5.83 to 6.07.
Executive summary:

Partition Coefficient (n-octanol/water). Across the range 6.80 x 105to 1.17 x 106, log10 Pow 5.83 to 6.07, using an HPLC method designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

Description of key information

The partition coefficient of the test item has been determined to be across the range log10 Pow 5.83 to 6.07.  

Key value for chemical safety assessment

Log Kow (Log Pow):
6.07
at the temperature of:
30 °C

Additional information