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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2015-03-26
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))
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC estimation method
Media:
soil/sewage sludge
Radiolabelling:
no
Test temperature:
The column temperature during the study was monitored every 2 minutes by a data logger. A mean value of 22.7 °C was obtained for the temperatureduring the course of the study.
Details on study design: HPLC method:
EQUIPMENT
- Apparatus: HPLC AGILENT 1100 consisting of:
Auto sampler : G1329A
Auto sampler thermostat : G1330B
Degasser : G1322A
Column oven : G1316A
Detector (test system) : G1315B
Pump : G1312A
Software : Empower 2 (Build No: 2154), WATERS

- Detection system: DAD
-Aanalytical column: YMC-Pack CN, 250 x 4.0 mm, S-5 µm, 12 nm, lot 11334, YMC EUROPE GMBH
-Column temperature: 20-25 °C

-Additional Equipment: Analytical balance, SARTORIUS
Data logger/thermometer TESTO 175-T3
Direct displacement pipettes, GILSON
Laboratory glassware
Piston stroke pipettes, THERMO SCIENTIFIC
Top pan balance, KERN

MOBILE PHASES
- Type: acetonitrile : HPLC water (50 : 50)
- pH: neutral
- Solutes for dissolving test and reference substances: acetonitrile and HPLC-water

DETERMINATION OF DEAD TIME
NaNO3 was used for determination of void time.

REFERENCE SUBSTANCES
- Identity: Eight reference items were analysed as follows.
Reference item CAS-No. log KOC, soil log KOC, sewage sludge
Acetanilide 103-84-4 1.26 1.52
Atrazin 1912 24 9 1.81 1.66
Monuron 150-68-5 1.99 1.46
Linuron 330-55-2 2.59 2.43
Phenyl benzoate 93-99-2 2.87 3.26
Fenthion 55 38 9 3.31 3.75
Phenanthrene 85-01-8 4.09 4.35
4,4 DDT 50 29 3 5.63 -


DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 50 mg/L
- Quantity of reference substances: 20 mg/L for 4,4-DDT and 5 mg/L for the others
- Intervals of calibration: Set of reference substance - one before and one after the test item


REPETITIONS
- Number of determinations:
Test item: Single replicate (three injections)
Reference item:
Two injections (one before and one after the analysis of the test item)
Three injections for NaNO3 at the beginning of the sample set.


EVALUATION
- Calculation of capacity factors k': k = (tR-t0)/t0
- Determination of the log Koc value:
By linear regression of the log KOC of the reference items against the log k’ of the reference items the equation for the calibration graph was obtained.
Two individual adsorption coefficient log KOC for the test item were calculated by experimentally determining its capacity factor k’ and inserting k’ into the equations obtained from the first and second calibration graph:
logKoc = a*logk'+b
a: slope of the calibration graph, b: y-intercept of calibration graph
Finally, a mean value was calculated from these individual log KOC values for soil and for sewage sludge, respectively.

Analytical monitoring:
not required
Key result
Type:
log Koc
Remarks:
soil
Value:
ca. 3.8
Temp.:
22.7 °C
Remarks on result:
other: 95% CI: 3.4 to 4.1
Key result
Type:
log Koc
Remarks:
sewage sludge
Value:
ca. 4
Temp.:
22.7 °C
Remarks on result:
other: 95% CI: 3.4 to 4.5
Details on results (HPLC method):
- Retention times of reference substances used for calibration:
Retention time data of the reference items used for calibration of soil and sewage sludge are given folowing:

Capacity Factors (k’) of the Reference Items for Soil and Sewage Sludge

Reference item log KOC, log KOC 1st Calibration 2nd Calibration
soil sewage sludge tR1 [min] k' log k' tR2 [min] k' log k'
Acetanilide 1.26 1.52 3.091 1.31 0.117 3.080 1.30 0.114
Atrazin 1.81 1.66 3.775 1.82 0.260 3.776 1.82 0.260
Monuron 1.99 1.46 3.598 1.69 0.228 3.594 1.68 0.225
Linuron 2.59 2.43 4.986 2.72 0.435 4.977 2.72 0.435
Phenyl benzoate 2.87 3.26 5.921 3.42 0.534 5.902 3.41 0.533
Fenthion 3.31 3.75 7.360 4.50 0.653 7.349 4.49 0.652
Phenanthrene 4.09 4.35 7.242 4.41 0.644 7.257 4.42 0.645
4,4 DDT 5.63 - 14.525 9.85 0.993 14.531 9.85 0.993

tR1 = Retention time 1. Injection; tR2 = Retention time 2. Injection
k’ = Capacity factor; KOC = Adsorption coefficient


- Details of fitted regression line (log k' vs. log Koc):
The corresponding calibration data for the corresponding calibration lines are summarized. The calibration data were obtained from the regression
line of the graph log KOC vs. log k’.

Calibration Data of the Reference Items for Soil and Sewage Sludge

Soil Sewage Sludge
1st Calibration 2nd Calibration 1st Calibration 2nd Calibration
slope 4.823 4.808 5.277 5.251
intercept 0.6140 0.6256 0.4687 0.4843
r2 0.9568 0.9568 0.9221 0.9220
r 0.9782 0.9782 0.9603 0.9602

r : Correlation Coefficient
r2 : Coefficient of determination


- Average retention data for test substance:

Results of Test Item Analysis for Soil:

Two individual log KOC values for the test item were derived under consideration of the first and second calibration. Finally, a mean value was calculated from these individual log KOC values for soil.
An individual log KOC value of 3.8 ± 0.1 (95 % CI 3.5 to 4.1) was obtained with both calibrations. The individual values did not differ more than ± 0.25 log KOC values.
Based on these data a mean value of 3.8 was derived.

Retention Times, Capacity Factors (k’) and Adsorption Coefficient (KOC) of Disperse Blue ANT for Soil:

Disperse Blue ANT
tR k’ log k’ log KOC, soil
[min] 95 % CI
1st Calibration 2nd Calibration
7.466 4.58 0.661
7.465 4.58 0.661 3.8 ± 0.1 3.8 ± 0.1
7.464 4.57 0.660 3.5 to 4.1 3.5 to 4.1

Mean 7.465 4.58 0.661 3.8

tR = Retention time
CI = Confidence Interval


Results of Test Item Analysis for Sewage Sludge:

Two individual log KOC values for the test item were derived under consideration of the first and second calibration. Finally a mean value was calculated from these individual log KOC values for sewage sludge.
An individual log KOC value of 4.0 ± 0.2 (95 % CI 3.4 to 4.5) was obtained with both calibrations. The individual values did not differ more than ± 0.25 log KOC values.
Based on these data a mean value of 4.0 was derived.

Retention Times, Capacity Factors (k’) and Adsorption Coefficient (KOC) of Disperse Blue ANT for Sewage Sludge:

Disperse Blue ANT
tR k’ log k’ log KOC, Sewage Sludge
[min] 95 % CI
1st Calibration 2nd Calibration
7.466 4.58 0.661
7.465 4.58 0.661 4.0 ± 0.2 4.0 ± 0.2
7.464 4.57 0.660 3.4 to 4.5 3.4 to 4.5

Mean 7.465 4.58 0.661 4.0

tR = Retention time
CI = Confidence Interval

HPLC void time t0 was determined by threefold injection of a solution of 5 mg/L sodium nitrate. 

   Void Time of the HPLC-System

Serial No.

t0
[min]

1

1.338

2

1.342

3

1.337

Mean ± SD

1.339±0.002

Validity criteria fulfilled:
yes
Remarks:
Calculated values for log KOC of the test item did not differ by more than 0.25 between injections. The variation in temperature was between ± 1 °C during the course of measurements. A signal-to-noise ratio > 3 was provided all substances.
Conclusions:
The adsorption coefficient log KOC of the test isubstance was determined to be 3.8 for soil and 4.0 for sewage sludge
Executive summary:

A study was conducted to determine the adsorption coefficient (Koc) on soil and sewage sludge of the test substance using high performance liquid chromatography (HPLC) according to OECD Guideline 121 and EU Method C.19. The test was performed at a controlled temperature (22.7 °C, mean value) with a mobile phase consisting of 50 % acetonitrile and 50 % HPLC water. A 50 mg/L test substance sample was analysed threefold via HPLC on a cyanopropyl (CN-) column with DADdetection. Calibrations were performed using eight reference items for soil and seven for sewage sludge with known log Koc values (given by the guidelines). The reference items were measured twice, once before and once after the measurement (double injection of one replicate) of the test item. Void time of the HPLC-system was determined with sodium nitrate. Two individual log Koc values for soil and for sewage sludge for the test item were derived under consideration of the first and second calibration. Finally, a mean value for soil and for sewage sludge was calculated from these individual log Koc values. Based on these data, log Koc values of 3.8 for soil and 4.0 for sewage sludge were determined (Goller, 2015).

Description of key information

The adsorption coefficient log Koc was determined to be 3.8 for soil and 4.0 for sewage sludge for the structural analogue substance.

Key value for chemical safety assessment

Koc at 20 °C:
6 310

Additional information

A study was conducted to determine the adsorption coefficient (Koc) on soil and sewage sludge of the read across substance using high performance liquid chromatography (HPLC) according to OECD Guideline 121 and EU Method C.19. The test was performed at a controlled temperature (22.7 °C, mean value) with a mobile phase consisting of 50 % acetonitrile and 50 % HPLC water. A 50 mg/L test substance sample was analysed threefold via HPLC on a cyanopropyl (CN-) column with DADdetection. Calibrations were performed using eight reference items for soil and seven for sewage sludge with known log Koc values (given by the guidelines). The reference items were measured twice, once before and once after the measurement (double injection of one replicate) of the test item. Void time of the HPLC-system was determined with sodium nitrate. Two individual log Koc values for soil and for sewage sludge for the test item were derived under consideration of the first and second calibration. Finally, a mean value for soil and for sewage sludge was calculated from these individual log Koc values. Based on these data, log Koc values of 3.8 for soil and 4.0 for sewage sludge were determined (Goller, 2015).