Bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2009-04-03 to 2009-10-23

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: GLP guideline study followed by QSAR modelling.

Justification for type of information:

QSAR prediction

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Batch No.: 20090302
Purity: 99.42%

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

8.84

Remarks on result:

other: Calculation method

Details on results:

Preparatory assessment:
Approximate solubility of n-octanol was 35 w/w %
Approximate solubility of water was < 1.13E02 w/w %
Approximate Pow was > 3.10E03
Log10 Pow was > 3.49

Main test:

Retention time of Thiourea

Dead Time	Retention Time (min)		Mean Retention Time (min)
	Injection 1	Injection 2
Thiourea	0.732	0.734	0.733

Retention time, capacity factor (k)m Log10 and Log Pow of reference standard:

Standard	Retention Time (min		Mean Retention Time (min)	Capacity Factor (k)	Log10 K	Log10 Pow
	Injection 1	Injection 2
Acetophenone	1.044	1.047	1.046	0.426	-0.70	1.7
Benzene	1.287	1.290	1.289	0.758	-0.120	2.1
Toluene	1.501	1.504	1.503	1.050	0.0211	2.7
Naphthalene	1.635	1.638	1.637	1.23	0.09082	3.6
1,2,4-Trichlorobenzene	2.228	2.231	2.230	2.04	0.310	4.2
4,4’-DDT	4.846	4.849	4.848	5.61	0.749	6.2

Retention time, capacity factor (k) and log10 Pow of reference sample, DEHP and the test sample DEHCH has been calculated:

Compound	Injection	Retention time (min)	Capacity factor (k)	Log10 K	Log10 Pow	Area %
DEHCH-1	1	32.439	43.26	1.636	>6.2	82.5
	2	32.535	43.39	1.637	>6.2
DEHCH-2	1	35.817	47.86	1.680	>6.2	17.5
	2	35.894	47.97	1.681	>6.2
DEHP	1	22.595	29.83	1.475	>6.2	-
	2	22.594	29.82	1.475	>6.2

 The measured value of the test sample was not within the acceptable range, therefore QSAR Modelling was used to calculate Log10 Pow.

Conclusions:

Two peaks were identified with the HPLC Method and both peaks were Log10 Pow > 6.2, which are not within the acceptable range of 0 to 6. The Partition coefficient of the test substance was identified as 8.84 using QSAR Modelling.

Description of key information

Partition coefficient: Log pow = 8.84 (OECD 117/calculation method)

Key value for chemical safety assessment

Log Kow (Log Pow):

8.84

Additional information

Two peaks were identified with the HPLC Method and both peaks were Log10 Pow > 6.2, which are not within the acceptable range of 0 to 6. The Partition coefficient of the test substance was therefore identified as 8.84 using QSAR Modelling.