3,6,9-trioxaundecamethylene bis(2-ethylhexanoate)

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

The study was not conducted following GLP.

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

GLP compliance:

no

Type of method:

HPLC method

Specific details on test material used for the study:

The test material purity was 95% by gas chromatography, area %. Identified test material impurity: 3,6,9-trioxaundecamethylene mono(2-ethylhexanoate). Test material was stored at ambient temperature. The test material log number was 5058230. There was no evidence of chemical instability of the test substance under test conditions. .

Key result

Type:

log Pow

Partition coefficient:

ca. 6.43

Temp.:

40 °C

pH:

ca. 7

 

Results and discussion

 

Final value for log Pow	6.43
Pow values and their mean	2.70E+06
Standard deviations of individual Pow values	0
Theoretical value when it has been calculated	N/A
Temperature of the test solutions	40°C
pH value(s) of the aqueous solution(s)	5.3
composition and concentration of buffers	None Used
Concentration of the stock solution	1023 mg/L
If testing is waived, the reason for waiving must be documented in the dossier	N/A

 

3,6,9-trioxaundecamethylene bis(2-ethylhexanoate) Pow Calculation:
Run Number	Concentration (mg/L)	Retention Time	Capacity Factor (k)	TegMer 804 log10 k	TegMer 804 log10 Pow
1	1023	40.221	23.303	1.367	6.43
2	1023	40.251	23.321	1.368	6.43
			TegMer 804 log10 Pow Average =		6.43
			TegMer 804 Pow Average =		2.70E+06

 

Description of key information

Partition coefficient data are available for the registration substance and for three read-across chemicals. The read-across chemicals are included in the Glycol Esters Category submitted by the American Chemistry Council for the U.S. Environmental Protection Agency as a contribution to the U.S. EPA High Production Volume Chemical Program. All members of this category have similar molecular structure and functional groups. The functional groups in common are aliphatic ester groups and glycol ether groups. The glycol ether groups, joined together in one to four units, are end-capped with aliphatic acids via ester groups.  The read-across chemicals as well as the chemical to be registered all have strongly positive partition coefficients.

The KOWWIN module (v1.68) of the U.S. EPA EpiSuite program (Copyright 2000 -2012) was used to calculate a partition coefficient for the subject chemical. The value obtained bu this method was 5.3278 (LogKow) and is consistent with the values for the other similar read-across chemical.

Key value for chemical safety assessment

Log Kow (Log Pow):

6.43

at the temperature of:

40 °C