4-[2-[4-[benzylmethyl(ethyl)amino]phenyl]vinyl]-1-(2-hydroxyethyl)pyridinium acetate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

key study

Study period:

18 January 2018 to 24 January 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))

Qualifier:

according to guideline

Guideline:

EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))

GLP compliance:

yes

Type of method:

HPLC estimation method

Radiolabelling:

no

Test temperature:

Column temperature 25 °C ± 1 °C

Details on study design: HPLC method:

EQUIPMENT
- Apparatus: Agilent HPLC Infinity system
- Type, material and dimension of analytical (guard) column: EC 150/4.6 Nucleodur 100-5 CN-RP 150 x 4.6 mm; 5 µm, Macherey-Nagel
- Detection system: UV: 473 nm for the test item, 220 nm for the reference items

MOBILE PHASES
- Type: methanol/ultra pure water/acetonitrile
- Experiments with additives carried out on separate columns: no
- Solutes for dissolving test and reference substances: methanol

DETERMINATION OF DEAD TIME
- Method: by inert substances which are not retained by the column: sodium nitrate

REFERENCE SUBSTANCES
- Identity: Phenol, Isoproturon, Naphthalene, 1,2,3-Trichlorobenzene, Phenanthrene, 4.4'-DDT (purity > 99%)

DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 51.6 mg/L
- Quantity of reference substances:
Reference Concentration [mg/L]
Sodium nitrate 71.68
Phenol 19.85
Isoproturon 61.20
Naphthalene 3.55
1,2,3-Trichlorobenzene 44.16
Phenanthrene 35.00
4.4'-DDT 246.96

- Intervals of calibration: injected two times before and two times after the test item sample

REPETITIONS
- Number of determinations: 2

EVALUATION
- Calculation of capacity factors k': calculated from the retention times and the dead time (exp 1 log k‘=0.240592 × log Koc - 0.200132(R =0.9979); exp 2 log k‘=0.240637 × log Koc - 0.200646 (R =0.9979)
- Calculation of retention times: see table
- Determination of the log Koc value: see table

Sample No.:

#1

Type:

log Koc

Value:

> 5.63 dimensionless

Temp.:

25 °C

Sample No.:

#2

Type:

log Koc

Value:

> 5.63 dimensionless

Temp.:

25 °C

Details on results (HPLC method):

The log Koc could not be calculated because gradient elution was necessary to eluate the analyte from the column. The determined log Koc is therefore above the log Koc of the highest reference standard 4,4’-DDT (> 5.63).

Results first run

Name	Log KOC nominal	RT	Mean RT ± SD	log k’	Log KOCdetermined	Mean log KOC ± SD log KOC
		[min]	[min]
Test substance	---	not applicable	not applicable	not applicable	> 5.63*	> 5.63*
		1.169	1.175
Sodium nitrate^(1)	---	1.166	0.010	---	---	---	Dead
		1.189					time
		1.177
		2.599	2.602	0.083	1.18	1.19
Phenol	1.32	2.601	0.002	0.084	1.18	0.01
		2.603		0.085	1.19
		2.604		0.085	1.19
		3.359	3.362	0.269	1.95	1.95
Isoproturon	1.86	3.359	0.003	0.269	1.95	0.00
		3.363		0.270	1.95
		3.365		0.270	1.95
		4.841	4.846	0.494	2.89	2.89
Naphthalene	2.75	4.841	0.005	0.494	2.89	0.00	Reference
		4.848		0.495	2.89		Items
		4.852		0.495	2.89
		5.401	5.407	0.556	3.14	3.15
1,2,3-Trichlorobenzene	3.16	5.403	0.006	0.556	3.14	0.01
		5.409		0.557	3.15
		5.415		0.557	3.15
		8.031	8.041	0.766	4.02	4.02
Phenanthrene	4.09	8.033	0.011	0.766	4.02	0.00
		8.043		0.767	4.02
		8.055		0.768	4.02
		17.859	17.900	1.152	5.62	5.63
4.4'-DDT	5.63	17.888	0.035	1.153	5.62	0.01
		17.909		1.154	5.63
		17.942		1.154	5.63

 

Results second run

Name	Log KOC nominal	RT	Mean RT ± SD	log k’	Log KOCdetermined	Mean log KOC ± SD log KOC
		[min]	[min]
Test substance	---	not applicable	not applicable	not applicable	> 5.63*	> 5.63*	Test
		1.170	1.177
Sodium nitrate^(1)	---	1.168	0.010	---	---	---	Dead
		1.191					time
		1.179
		2.604	2.604	0.084	1.18	1.18
Phenol	1.32	2.603	0.000	0.083	1.18	0.00
		2.604		0.084	1.18
		2.604		0.084	1.18
		3.367	3.366	0.270	1.96	1.95
Isoproturon	1.86	3.365	0.001	0.269	1.95	0.01
		3.366		0.269	1.95
		3.366		0.269	1.95
		4.852	4.851	0.494	2.89	2.89
Naphthalene	2.75	4.850	0.001	0.494	2.89	0.00	Reference
		4.852		0.494	2.89		Items
		4.851		0.494	2.89
		5.415	5.414	0.556	3.14	3.14
1,2,3-Trichlorobenzene	3.16	5.413	0.001	0.556	3.14	0.00
		5.414		0.556	3.14
		5.414		0.556	3.14
		8.054	8.052	0.767	4.02	4.02
Phenanthrene	4.09	8.051	0.003	0.766	4.02	0.00
		8.048		0.766	4.02
		8.053		0.767	4.02
		17.927	17.930	1.153	5.63	5.63
4.4'-DDT	5.63	17.931	0.005	1.153	5.63	0.00
		17.924		1.153	5.63
		17.936		1.153	5.63

⁽¹⁾: used for determination of the dead time; RT = retention time; SD = standard deviation

Validity criteria fulfilled:

yes

Remarks:

The correlation coefficients were R ≥ 0.95; The following capacity factors k’ were reached: log Koc = 3.0: log k’ > 0.0 log Koc = 2.0: log k’ > -0.4

Conclusions:

The logKoc of the substance is > 5.63

Executive summary:

The aim of this study was the determination of the adsorption coefficient of the substance on soil and on sewagesludge (Koc) by high performance liquid chromatography (HPLC) method according to OECD guideline 121.

The analysis was performed on an analytical column packed with a commercially available cyanopropyl solid phase containing lipophilic and polar moieties. A moderately polar stationary phase based on a silica matrix was used.

The results are listed below:

Mean retention time of two runs [min]	Absolute deviation [min]	Mean log KOC of two runs	Absolute deviation of log KOC
Not applicable	Not applicable	>5.63*	not applicable

* The log Koc could not be calculated because gradient elution was necessary to eluate the analyte from the column. The determined log Koc is therefore above the log Koc of the highest reference standard 4.4'-DDT (>5.63).

Description of key information

The log Koc could not be calculated because gradient elution was necessary to eluate the analyte from the column. The determined log Koc is therefore above the log Koc of the highest reference standard 4,4’-DDT (> 5.63).

The logKoc to be used for risk assessment is set at the maximum value in EUSES which is 6 in a worst case approach.

Key value for chemical safety assessment

Koc at 20 °C:

1 000 000