Soybean oil, maleated, ester with triethanolamine

Partition coefficient

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: 26 October 2016 Experimental completion date: 04 January 2017

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:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Other quality assurance:

other: QA

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Identification: Test item
Appearance/Physical state: clear amber viscous liquid
Purity: 100% product
Retest date: 24 June 2018
Storage conditions: room temperature, in the dark

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

10

Remarks on result:

other: log10 Pow >10.0

PreliminaryEstimate

The estimated log10Powwas calculated for the representative structureto be:  >15

DefinitiveTest

Typical chromatography is presented in the attached Appendix 1.

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:

 

Standard	Retention Time (mins)			CapacityFactor (k')	Log10k'	Log10Pow
	Injection 1	Injection 2	Mean
Thiourea (dead time)	0.963	0.961	0.962	-	-	-
Benzyl alcohol	1.133	1.133	1.133	0.178	-0.750	1.1
Naphthalene	1.786	1.788	1.787	0.858	-6.68 x 10-2	3.6
Triphenylamine	3.918	3.920	3.919	3.07	0.488	5.7
1-Phenylnonane	11.075	11.072	11.074	10.5	1.02	7.1
1-Phenylundecane	20.507	20.495	20.501	20.3	1.31	8.1
1-Phenyldodecane	28.234	28.214	28.224	28.3	1.45	8.7
1-Phenyltridecane	39.102	39.076	39.089	39.6	1.60	9.4
1-Phenyltetradecane	54.449	54.432	54.441	55.6	1.75	10.0

The calibration curve from which the sample results were taken from is shown in the attached Figure 4.

 

Partition coefficient of sample

The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table:

 

 

Peak	Injection	RetentionTime (mins)	Capacity Factor (k')	Log10k'	Log10Pow	MeanLog10Pow	Mean Area %
1	1	1.077	0.119	-0.923	<1.1	<1.1	3.7
	2	1.080	0.123	-0.910	<1.1
2	1	6.197	5.44	0.736	6.32	6.31	1.8
	2	6.160	5.40	0.733	6.31
3	1	7.270	6.56	0.817	6.60	6.60	2.8
	2	7.297	6.59	0.819	6.61
4	1	8.550	7.89	0.897	6.88	6.88	1.5
	2	8.557	7.90	0.897	6.88
5	1	10.260	9.67	0.985	7.19	7.19	0.9
	2	10.277	9.68	0.986	7.19
6	1	≥78.553	>55.6	>1.75	>10.0	>10.0	89.4
	2	≥78.543	>55.6	>1.75	>10.0

Overall log 10 Pow: In the range 6.31 to>10.0

Overall Partition coefficient: In the range 2.05 x 10 6 to >1.0 x 1010

 

 

Discussion

 

The result from the preliminary test and as the test item was a complex mixture indicated that the HPLC method was suitable for determination of partition coefficient for this test item.

 

It was considered that the HPLC method would be the most suitable for determination of partition coefficient. The test was modified from that stated in the guidelines to allow assessment of the partition coefficient up to a value of log 10 Pow10.0 by the use of additional reference standards. Additionally, the mobile phase contained only 20% water, instead of the guideline recommended minimum of 25%, to reduce the retention time of the highly retained additional reference standards.

 

The mobile phase pH was unadjusted; although the components of the test item potentially had two ionisable groups, a cation and anion, these effectively cancel each other out giving an overall neutral within the environmentally relevant pH range. Therefore, the test item was considered to have been tested in a non-ionizedform.

 

Peak 1 was not included in the overall result as it was probably due to a combination of starting products and impurities, and not considered to be components that represented the intended products. Several other peaks could be observed in the baseline of the sample chromatograms but were not included as they were considered not significant overall.

Conclusions:

The partition coefficient of the test item has been determined to be in the range 2.05 x 106 to >1.0 x 1010, log10 Pow 6.31 to >10.0. For 89.4% of the test item, based on area percentage normalisation, the partition coefficient was greater than 1.0 x 1010, log10 Pow >10.0.

Executive summary:

Partition Coefficient (n-octanol/water).Inthe range 2.05 x 10E6 to >1.0 x 10E10, log10 Pow 6.31 to >10.0, using the 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. For 89.4% of the test item, based on area percentage normalisation, the partition coefficient was greater than 1.0 x 10E10, log10 Pow>10.0.

Description of key information

The partition coefficient of the test item has been determined to be in the range 2.05 x 10E6 to >1.0 x 10E10, log10 Pow 6.31 to >10.0. For 89.4% of the test item, based on area percentage normalisation, the partition coefficient was greater than 1.0 x 10E10, log10 Pow >10.0.

Key value for chemical safety assessment

Log Kow (Log Pow):

10

at the temperature of:

40 °C

Additional information

Partition Coefficient (n-octanol/water).Inthe range 2.05 x 10E6 to >1.0 x 10E10, log10 Pow 6.31 to > 10.0, using the 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. For 89.4% of the test item, based on area percentage normalisation, the partition coefficient was greater than1.0 x 10E10, log10 Pow > 10.0.