2,6-dimethylheptan-2-ol

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

from January to February 1996

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: GLP-compliant guideline study - The study is considered as reliable without critical missing information : pH and quality criteria not reported.

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

(1989)

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Version / remarks:

(HPLC method)

Principles of method if other than guideline:

Reverse phase High Performance Liquid Chromatography on octadecyl-modified silica stationary phase is used.
Partitioning on the column occurs in order of hydrophobicity when a suitable mobile phase is used. From relationships between the measured retention times and the known octanol/water partition coefficients of reference substances, the partition coefficient of the test substance is calculated.

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:

Commercial name : DIMETOL (as reported in the report):
Chemical nature : 2,6-dimethylheptan-2-ol
Empirical formula : C9H20O
Molecular weight : 144.2 g/mol
CAS number : 13254-34-7
Stability: stable in acetonitrile and in the mobile phase
batch : 003046
purity: 99,1 % (GC)
Density : 0,813 g/mL at 20°C

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

3

Temp.:

45 °C

Remarks on result:

other: pH not reported

Table 1: Standards used for determination of log Kow of DIMETOL

 

Reference substances	Log Pow	tR1	tR2	tRm	k	log k
Thiourea		1,83	1,83	1,83
Aniline	0,9	2,63	2,62	2,62	0,435	-0,361
Methyl benzoate	2,1	3,64	3,64	3,64	0,992	-0,004
Benzophenone	3,2	5,12	5,12	5,12	1,798	0,255
Naphtalene	3,6	6,01	6,01	6,01	2,287	0,359
1,2,4-Trichlorobenzene	4,2	9,24	9,23	9,24	4,052	0,608
n-Butylbenzene	4,6	11,61	11,61	11,61	5,349	0,728
Triphenylamine	5,7	19,36	19,35	19,36	9,586	0,982

 

 

Calculation:

 

k = (t_{R /}t₀) - 1 capacity factor,

where,

t_R1, t_R2, t_Rm : retention times (1rst calibration, 2^ndcalibration, average)

t₀ : « dead time », i.e. retention time of thiourea

 

Linear regression parameters: log Pow = a x log k + b

where;

Correlation coefficient : r²= 0,995

Slope : a = 3,500

Y-axis intercept : b = 2,188

 

Results obatined for the peak of  DIMETOL:

tR1	4,998
tR2	4,999
tRm	4,9985
k	1,734
log k	0,239
log Kow	3

Conclusions:

Dimetol has a partition coefficient n-octanol/water of log Pow = 3.0 at 45°C

Executive summary:

A study was conducted to determine the partition coefficient of Dimetol by Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline 117.

 

Under the test conditions, the partition coefficient, log Kow, of Dimetol was determined to be 3.0 at 45 °C.

Description of key information

A study was conducted to determine the partition coefficient of Dimetol by Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline 117.

Key value for chemical safety assessment

Log Kow (Log Pow):

3