Fatty acids, tall-oil, compds. with ethanolamine

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

14 June 2016 to 17 July 2016

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 - HPLC Method)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

>= 5.93 - <= 7.41

Temp.:

40 °C

pH:

2.9

Details on results:

PRELIMINARY ESTIMATE
- The estimated Log10 Pow for a representative structure of the test item in its unionised form (see peak 5 in Table 18, below) was calculated to be 7.73.

DEFINITIVE TEST
- Typical chromatography is presented in Appendix 2 (attached).

CALIBRATION
- The retention times of the dead time and the retention times, capacity factors (k’) and Log10 Pow values for the reference standards are shown in Table 17 (below).
- The calibration curve from which the sample results were taken is shown in Figure 9 (attached).

PARTITION COEFFICIENT OF SAMPLE
- The retention times, capacity factor and Log10 Pow value determined for the sample are shown in Table 18 (below).
- Mean Log10 Pow values were calculated to be < 1.1 (peak 1); 5.93 (peak 2); 6.47 (peak 3); 6.84 (peak 4); 7.41 (peak 5).
- Overall Log10 Pow range: 5.93 to 7.41
- Overall partition coefficient range: 8.46 x 10E05 to 2.55 x 10E07

Table 17 – Retention times of the dead time and the retention times, capacity factors (k’) and Log10 Pow values for the reference standards

Standard	Retention time (min) Injection 1	Retention time (min) Injection 2	Retention time (min) Mean	Capacity factor (k’)	Log10 k’	Log10 Pow
Thiourea (dead time)	0.953	0.951	0.952	-	-	-
Benzyl alcohol	1.135	1.135	1.135	0.192	-0.716	1.1
Naphthalene	1.778	1.773	1.776	0.865	-6.30 x 10^-2	3.6
Triphenylamine	3.899	3.879	3.889	3.08	0.489	5.7
1-Phenylnonane	11.014	10.934	10.974	10.5	1.02	7.1
1-Phenylundecane	20.366	20.197	20.281	20.3	1.31	8.1
1-Phenyldodecane	28.030	27.756	27.893	28.3	1.45	8.7
1-Phenyltridecane	38.792	38.353	38.572	39.5	1.60	9.4
1-Phenyltetradecane	53.952	53.338	53.645	55.3	1.74	10.0

Table 18 – Retention times, capacity factors and Log10 Pow values for the sample

Peak	Injection	Retention time (min)	Capacity factor (k’)	Log10 k’	Log10 Pow
1	1	0.927	< 0.192	< 0.716	< 1.1
1	2	0.923	< 0.192	< 0.716	< 1.1
2	1	5.040	4.29	0.633	5.93
2	2	5.003	4.25	0.629	5.92
3	1	6.800	6.14	0.788	6.48
3	2	6.713	6.05	0.782	6.46
4	1	8.387	7.81	0.893	6.85
4	2	8.290	7.71	0.887	6.83
5	1	11.727	1.13	1.05	7.42
5	2	11.600	1.12	1.05	7.40

Conclusions:

The partition coefficient was determined to lie in the range 8.46 x 10E05 to 2.55 x 10E07 with a Log10 Pow range of 5.93 to 7.41.

Executive summary:

GUIDELINE

Partition coefficient (n-octanol/water) was determined using the HPLC method and the method was designed to be compatible with OECD 117 (13 April 2004) plus Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 (30 May 2008).

RESULTS

The partition coefficient was determined to lie in the range 8.46 x 10E05 to 2.55 x 10E07 with a Log10 Pow range of 5.93 to 7.41.

Description of key information

The partition coefficient was determined to lie in the range 8.46 x 10E05 to 2.55 x 10E07 with a Log10 Pow range of 5.93 to 7.41 (OECD 117 and EU Method A.8).

Additional information

The partition coefficient (n-octanol/water) was determined using the HPLC method and the method was designed to be compatible with OECD 117 (13 April 2004) plus Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 (30 May 2008).