Reaction mass of hydrogen [1-[(2-hydroxy-4-nitrophenyl)azo]-2-naphtholato(2-)][1-[(2-hydroxy-5-nitrophenyl)azo]-2-naphtholato(2-)]chromate(1-) , compound with 3-[(2-ethylhexyl)oxy]propylamine (1:1) and hydrogen bis[1-[(2-hydroxy-4-nitrophenyl)azo]-2-naphtholato(2-)]chromate(1-) , compound with 3-[(2-ethylhexyl)oxy]propylamine (1:1) and hydrogen bis[1-[(2-hydroxy-5-nitrophenyl)azo]-2-naphtholato(2-)]chromate(1-) , compound with 3-[(2-ethylhexyl)oxy]propylamine (1:1)

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

07 September 2017 to 09 September 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)

Version / remarks:

2004

Deviations:

no

Qualifier:

according to guideline

Guideline:

other: EU Method A.24. “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) method

Version / remarks:

2016

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:

< 1.5

Temp.:

25 °C

Remarks on result:

other: Peaks 1, 2 and 3

Key result

Type:

log Pow

Partition coefficient:

1.5

Temp.:

25 °C

Remarks on result:

other: ± 0.007

Remarks:

Peak 4

Key result

Type:

log Pow

Partition coefficient:

2.01

Temp.:

25 °C

Remarks on result:

other: ± 0.004

Remarks:

Peak 5

Key result

Type:

log Pow

Partition coefficient:

3.99

Temp.:

25 °C

Remarks on result:

other: ± 0.013

Remarks:

Peak 6

Key result

Type:

log Pow

Partition coefficient:

4.22

Temp.:

25 °C

Remarks on result:

other: ± 0.013

Remarks:

Peak 7

Key result

Type:

log Pow

Partition coefficient:

4.27

Temp.:

25 °C

Remarks on result:

other: ± 0.015

Remarks:

Peak 8

Details on results:

- The three calibration series and three test material series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using 6 reference substances.
- The capacity factors k were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values. The resulting data are shown in Figure 1. The equation of the curve fitted to the calibration points is as follows:

log Pow = 3.6213 × log k + 1.2577 (R2 = 0.9959)

- The capacity factor k and log Pow for the test material were calculated based on the calibration data obtained with the reference substances.
- The estimated log Pow of the main 8 components of test material on the chromatograms is varies in range <1.50 -4.27: <1.50, 1.50 ± 0.007, 2.01 ± 0.004, 3.99 ± 0.013, 4.22 ± 0.013, 4.27 ± 0.015 (with 95 % confidence intervals). Results can be seen in Table 2.

Table 1: Measured and calculated data of the reference substances

Chemical Name	log Pow	Retention time (min)	log k	Repeatability of Δ log Pow (max-min_ log unit	Reproducability of Δ log Pow (OECD 117- Calculated log unit)	log Pow
	OECD 117		Calculated			Calculated
Thiourea	Mean	1.75	for determination of dead time
	CV %	0.0
Benzonitrile	Mean	3.80	0.069	0.01	0.1	1.5
	CV %	0.1	-			-
Methyl benzoate	Mean	4.82	0.244	0.01	0.0	2.1
	CV %	0.1	-			-
Ethyl benzoate	Mean	6.34	0.419	0.00	0.2	2.8
	CV %	0.0	-			-
Benzophenone	Mean	7.25	0.497	0.00	0.1	3.1
	CV %	0.0	-			-
Naphthalene	Mean	9.71	0.658	0.00	0.0	3.6
	CV %	0.0	-			-
DDT	Mean	50.11	1.441	0.00	0.0	6.5
	CV %	0.1	-			-

 

Table 2: Measured and calculated data of test material

Peak	Retention time (min)	log k	log Pow	Pow
		Calculated data
1	1.28	-	-	-
	1.26	-	-	-
	1.27	-	-	-
	1.27	-	-	-
	1.16	-	-	-
	1.27	-	-	-
Mean	1.25	-	<1.50	-
Conf. (95 %)	0.05	-	-	-
CV %	3.6	-	-	-
2	1.39	-	-	-
	1.38	-	-	-
	1.39	-	-	-
	1.38	-	-	-
	1.38	-	-	-
	1.39	-	-	-
Mean	1.39	-	<1.50	-
Conf. (95 %)	0.01	-	-	-
CV %	0.4	-	-	-
3	1.76	-2.243	-	-
	1.76	-2.243	-	-
	1.76	-2.243	-	-
	1.75	-	-	-
	1.75	-	-	-
	1.76	-2.243	-	-
Mean	1.76	-2.243	<1.50	-
Conf. (95 %)	0.01	-	-	-
CV %	0.3	-	-	-
4	3.79	0.067	1.50	32
	3.79	0.067	1.50	32
	3.80	0.069	1.51	32
	3.80	0.069	1.51	32
	3.79	0.067	1.50	32
	3.80	0.069	1.51	32
Mean	3.80	0.068	1.50	32
Conf. (95 %)	0.01	-	0.007	0
CV %	0.1	-	-	-
5	4.57	0.207	2.01	102
	4.57	0.207	2.01	102
	4.58	0.209	2.01	103
	4.57	0.207	2.01	102
	4.57	0.207	2.01	102
	4.57	0.207	2.01	102
Mean	4.57	0.207	2.01	102
Conf. (95 %)	0.00	-	0.004	1
CV %	0.1	-	-	-
6	11.77	0.758	4.00	10047
	11.78	0.758	4.00	10083
	11.74	0.757	4.00	9939
	11.73	0.756	4.00	9903
	11.66	0.753	3.98	9653
	11.66	0.753	3.98	9653
Mean	11.72	0.756	3.99	9880
Conf. (95 %)	0.06	-	0.013	298
CV %	0.4	-	-	-
7	13.30	0.820	4.23	16809
	13.28	0.819	4.22	16703
	13.23	0.817	4.22	16443
	13.21	0.816	4.21	16339
	13.14	0.813	4.20	15981
	13.19	0.815	4.21	16236
Mean	13.23	0.817	4.22	16418
Conf. (95 %)	0.06	-	0.013	485
CV %	0.4	-	-	-
8	13.71	0.835	4.28	19072
	13.70	0.834	4.28	19014
	13.64	0.832	4.27	18671
	13.64	0.832	4.27	18671
	13.55	0.829	4.26	18164
	13.55	0.829	4.26	18164
Mean	13.63	0.832	4.27	18626
Conf. (95 %)	0.07	-	0.015	629
CV %	0.5	-	-	-

Conclusions:

Under the conditions of this study, the estimated log Pow of the main 8 components of test material on the chromatograms is varied in the range <1.50 -4.27: <1.50, 1.50 ± 0.007, 2.01 ± 0.004, 3.99 ± 0.013, 4.22 ± 0.013, 4.27 ± 0.015 (with 95 % confidence intervals).

Executive summary:

The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117 and EU Method A.24, under GLP conditions.

Three series of the reference solutions and the test material solution were measured with two parallel injections, each. The retention times were determined. The three calibration series and three test material series were measured alternately.

Under the conditions of this study, the estimated log Pow of the main 8 components of test material on the chromatograms is varied in the range <1.50 -4.27: <1.50, 1.50 ± 0.007, 2.01 ± 0.004, 3.99 ± 0.013, 4.22 ± 0.013, 4.27 ± 0.015 (with 95 % confidence intervals).

Description of key information

Under the conditions of this study, the estimated log Pow of the main 8 components of test material on the chromatograms is varied in the range <1.50 -4.27: <1.50, 1.50 ± 0.007, 2.01 ± 0.004, 3.99 ± 0.013, 4.22 ± 0.013, 4.27 ± 0.015 (with 95 % confidence intervals).

Additional information

 The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117 and EU Method A.24, under GLP conditions. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).

Three series of the reference solutions and the test material solution were measured with two parallel injections, each. The retention times were determined. The three calibration series and three test material series were measured alternately.

Under the conditions of this study, the estimated log Pow of the main 8 components of test material on the chromatograms is varied in the range <1.50 -4.27: <1.50, 1.50 ± 0.007, 2.01 ± 0.004, 3.99 ± 0.013, 4.22 ± 0.013, 4.27 ± 0.015 (with 95 % confidence intervals).