3,4,5-trifluorophenol

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:

from 2004-04-26 to 2004-05-4

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))

Version / remarks:

2001

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC estimation method

Media:

soil/sewage sludge

Radiolabelling:

no

Test temperature:

25 °C

Details on study design: HPLC method:

REAGENTS
Acetonitrile, Chromasolv Riedel de Haen
Methanol, Chromasolv Riedel de Haen
Cleaned water (laboratory equipment)
Distilled water, Roth
Dead time marker: Formamide, Merck
Calibration substances

INSTRUMENTS
- Chromatographic apparatus
- Analytical balance Sartorius R160 P
- Variable pipettes, Brand
- General laboratory glassware


EQUIPMENT
- Apparatus:
HPLC pump G1312A
Autosampler G1313A
Column oven G1316A
Degaser G1322A
Diode Array Detector G1315B
- Type: Agilent stationary phase: LiChrospher 100 CN 5 pm by Duratec (17405-02)
- Type, material and dimension of analytical (guard) column: Reversed phase column packed with a commercially available cyanopropyl solid phase containing lipophilic and polar moieties; dimensions: 250 mm x 4.6 mm; column temperature: 25 °C

MOBILE PHASES
- Type: methanol / cleaned water 30:70 % (v/v), isocratic elution
- Experiments with additives carried out on separate columns: no
- Flow rate: 1.0 mL/min
- Injection volume: 10 µL
- Detection wavelength: 210 nm

DETERMINATION OF DEAD TIME
- Method: by inert substances which are not retained by the column. The dead time marker and the calibration substances were dissolved in acetonitrile and diluted 0.1 to 1 in methanol / distilled water 30:70 % (v/v) and injected as single standards twice. The item was dissolved in methanol and diluted 0.1 to 1 in methanol / distilled water 30:70 % (v/v) and injected as single solution twice.

REFERENCE SUBSTANCES
- Identity: Acetanilide, Phenole, Atrazin, Monuron, Triadimenole, Linuron and Naphthalene

DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 0.53 µg
- Quantity of reference substances:
Dead time marker: 16.4 µg
Calibration substances: 0.65 - 2.19 µg
Test item: 0.53 µg

REPETITIONS
- Number of determinations: 2

Key result

Sample No.:

#1

Type:

log Koc

Value:

1.66 dimensionless

Key result

Sample No.:

#2

Type:

log Koc

Value:

1.66 dimensionless

Details on results (HPLC method):

- Retention times of reference substances used for calibration:
1 Measurement:
Acetanilide: 5.97 min
Phenole 5.53 min
Atrazin: 9.16 min
Monuron 9.12 min
Triadimenole: 16.51 min
Linuron: 18.98 min
Naphtalene: 20.73 min

2 Measurement:
Acetanilide: 5.97 min
Phenole 5.53 min
Atrazin: 9.16 min
Monuron 9.12 min
Triadimenole: 16.51 min
Linuron: 18.98 min
Naphtalene: 20.73 min
- Details of fitted regression line (log k' vs. log Koc):
1. Measurement: y = 1.5916x + 1,5431; R2 = 0.9769
2. Measurement: y = 1,5915x + 1,5431; R2 = 0.9768
- Graph of regression line attached: yes
- Average retention data for test substance: 7.46 min
- The adsorption coefficient of the test item was found to be: log Koc: 1.66

Transformation products:

no

Table 1: Determination of the Dead Time to

Dead time marker	Retention time of substances “tr” in min
	Measurement	Measurement	Mean
Formamide	3.40	3.41	3.41

Dead time: to= 3.40 min

 

Table 2: Calibration Data - 1. Measurement (*from OECD guideline 121, adopted January 2001)

Calibration substance	Inj. Retention time in min	K	Log K	Log Koc*
Acetanilide	5.98	0.76	-0.12	1.25
Phenole	5.53	0.62	-0.21	1.32
Atrazin	9.14	1.69	0.23	1.81
Monuron	9.12	1.68	0.23	1.99
Triadimenole	16.49	3.85	0.58	2.40
Linuron	19.01	4.59	0.66	2.59
Naphthalene	20.74	5.09	0.71	2.75

 Regression: log Koc = a + bx logk

Parameters: a = 1.54; b= 1.59; r2 = 0.9769

 

 

Table 3: log Koc of the Test Item - 1. Measurement

	Inj. Retention time in min	K	Log K	Log Koc
Test Item	7.41	1.18	0.07	1.66

  

Table 4: Calibration Data – 2.. Measurement (*from OECD guideline 121, adopted January 2001)

Calibration substance	Inj. Retention time in min	K	Log K	Log Koc*
Acetanilide	5.97	0.75	-0.12	1.25
Phenole	5.53	0.62	-0.20	1.32
Atrazin	9.16	1.69	0.23	1.81
Monuron	9.12	1.68	0.23	1.99
Triadimenole	16.51	3.85	0.59	2.40
Linuron	18.98	4.58	0.66	2.59
Naphthalene	20.73	5.09	0.71	2.75

Regression: log Koc = a + bx logk

Parameters: a = 1.54; b= 1.59; r2 = 0.9768

 

 

Table 5: log Koc of the Test Item - 2. Measurement

	Inj. Retention time in min	K	Log K	Log Koc
Test Item	7.46	1.19	0.08	1.66

 

Table 6: log Koc of the Test Item

	Log Koc
1.     Measurement	1.66
2.     Measurement	1.66
Mean	1.66

 

Validity criteria fulfilled:

yes

Conclusions:

The adsorption coefficient of the test item was determined according to the "HPLC-method" described in guideline 67/548/EEC, annex C.19 and OECD 121 (2001). The adsorption coefficient of the test item was found to be: log Koc = 1.66.

Executive summary:

The HPLC method is based on the correlation between the retention of a substance on a reversed phase column packed with a commercially available cyanopropyl solid phase containing lipophilic and polar moieties and the adsorption coefficient Koc. The dead time is determined by using a "dead time marker". For the calibration the retention times of a series of substances with known adsorption coefficients were measured and a calibration graph was established. The adsorption coefficient of the test item was derived from its retention time and the calibration graph. The adsorption coefficient of the test item was found to be log Koc = 1.66.

Description of key information

The adsorption coefficient of the test item was determined according to the HPLC-method (reference 5.4.1 -1) described in guideline 67/548/EEC, annex C.19 and OECD 121 (2001). The adsorption coefficient of the test item was found to be: log Koc: 1.66.

Key value for chemical safety assessment

Koc at 20 °C:

45.7

Additional information

The adsorption coefficient of the test item was determined according to the HPLC-method (reference 5.4.1 -1) described in guideline 67/548/EEC, annex C.19 and OECD 121 (2001) under GLP conditions. The HPLC method is based on the correlation between the retention of a substance on a reversed phase column packed with a commercially available cyanopropyl solid phase containing lipophilic and polar moieties and the adsorption coefficient Koc. The dead time is determined by using a "dead time marker". For the calibration the retention times of a series of substances with known adsorption coefficients were measured and a calibration graph was established. The adsorption coefficient of the test item was derived from its retention time and the calibration graph. The adsorption coefficient of the test item was found to be log Koc = 1.66.