Dihexyl fumarate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

starting date: 01.11.1999, completion date: 04.11.1999

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Deviations:

not specified

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Commercial name: DIHEXYL FUMARATE
Chemical nature: dihexyl trans-butenedioate
Empirical formula: C16H28O4
Molecular weight: 284.4 g/mol
CAS Number: 19139-31-2
Appearance: colourless liquid
Density: 0.953 g/ml at 20°C

Sample tested
Lot No. 9000343320
Purity (GLC) : 98.5 %.

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

> 6

Temp.:

35 °C

Remarks on result:

other: no pH reported

Remarks:

HPLC method

The result found is higher than the upper limit of validity of the OECD No. 117 method (log Pow = 6.0). Hence, the n-octanol/water partition coefficient of DIHEXYL FUMARATE is:

log P_ow> 6.0.

N.B.: The determination was performed at 35 °C (temperature of the column), but the values obtained above can be considered to represent the values at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances log P_owvalues were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.

 

REFERENCE SUBSTANCES	log Pow	tR1	tR2	tRm	k	log k
Thiourea		1.81	1.81	1.81
Aniline	0.9	2.63	2.63	2.63	0.450	-0.347
Methyl benzoate	2.1	3.63	3.63	3.63	1.003	0.001
Benzophenone	3.2	5.06	5.06	5.06	1.794	0.254
Naphthalene	3.6	5.91	5.91	5.91	2.261	0.354
1,2,4-Trichlorobenzene	4.2	9.02	9.02	9.02	3.977	0.600
n-Butylbenzene	4.6	11.10	11.11	11.10	5.128	0.710
Triphenylamine	5.7	18.07	18.09	18.08	8.978	0.953

 

tR1, tR2, tRm: retention times (1st calibration, 2nd calibration, average)

 

k = (tR/t0)-1 : capacity factor, tO : "dead time", i.e. retention time of thiourea

 

Linear regression parameters: Log Pow =a* log k + b

Correlation coefficient : r²= 0.99444

Slope : a = 3.6103

Y-axis intercept:               b = 2.16902

 

TEST SUBSTANCE : DIHEXYL FUMARATE

tR1=41.291

tR2 = 41.286

tRm = 41.2885

k = 21. 786

log k = 1.338

log P_ow= 7.0

Conclusions:

The result found is higher than the upper limit of validity of the OECD No. 117 method (log Pow = 6.0). Hence, the n-octanol/water partition coefficient of DIHEXYL FUMARATE is:
log Pow> 6.0.

Description of key information

The study determined the value to be 7.0, however the result found is higher than the upper limit of validity of the OECD No. 117 method (log Pow = 6.0). Hence, the n-octanol/water partition coefficient of DIHEXYL FUMARATE is:

log P_ow> 6.0.

Key value for chemical safety assessment

Log Kow (Log Pow):

7

at the temperature of:

35 °C