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Adsorption / desorption

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Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
key study
Study period:
From January to March 2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Guideline study
Reason / purpose for cross-reference:
reference to same study
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))
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC estimation method
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
PHYSICO-CHEMICAL PROPERTIES refer to section 4 "physical and chemical properties".
Details on study design: HPLC method:
HPLC METHOD:
The sample, dead time and reference standard solutions were injected in duplicate using the following HPLC parameters:
- HPLC System: Agilent Technologies 1100 incorporating workstation
- Column: X SELECT HSS cyano 5 µm (150 x 4.6 mm id)
- Column temperature: 30°C
- Mobile phase: methanol:water (55:45 v/v)
- pH of mobile phase: 5.44
- Flow-rate: 1.0 ml/min
- Injection volume: 10 µl
- UV detector wavelength : dead time and reference standards: 210 nm/sample: 220 nm

PREPARATION OF THE SAMPLE
Test item (0.1046 g) was diluted to 100 ml with methanol and then diluted by a factor of 10 using methanol.

DETERMINATION OF DEAD TIME
- Method: The dead time was determined by measuring the retention time of formamide (purity 99.94%, 721 mg/l solution in methanol:water 55:45 v/v).

REFERENCE SUBSTANCES
- Identity:
* Acetanilide: purity: 99+% - Concentration: 103 mg/l
* Phenol: purity: 99+% - Concentration: 112 mg/l
* Atrazine: purity: 97.2% - Concentration: 100 mg/l
* Isoproturon: purity: 99.9% - Concentration: 115 mg/l
* Triadimenol: purity: 98.4% - Concentration: 108 mg/l
* Linuron: purity: 99.5% - Concentration: 108 mg/l
* Naphthalene: purity: 99+% - Concentration: 139 mg/l
* Endosulfan-diol: purity: 99.9% - Concentration: 127 mg/l
* Fenthion: purity: 98.3% - Concentration: 372 mg/l
* a-Endosulfan: purity: 99.6% - Concentration: 103 mg/l
* Phenanthrene: purity: 99.2% - Concentration: 103 mg/l
* Diclofop-methyl: purity: 97% - Concentration: 107 mg/l
* DDT: purity: 98% - Concentration: 100 mg/l
Note: the solution were prepared in methanol

CALCULATION
* Capacity factor
The capacity factor was determined as followed:
k = tr-t0/t0
where:
k = capacity factor
tr = retention time (min)
t0 = dead time (min)

* Adsorption Coefficient
The adsorption coefficient was calculated as followed:
Log10 Koc = Log10 k - A/B
where:
Koc = adsorption coefficient
k = capacity factor
A = intercept of the calibration curve
B = slope of the calibration curve
Type:
Koc
Value:
> 427 000
Temp.:
30 °C
Remarks on result:
other: Using HPLC screening method
Type:
log Koc
Value:
> 5.63
Temp.:
30 °C
Remarks on result:
other: Using HPLC screening method
Details on results (HPLC method):
- Retention times of reference substances used for calibration:
* Formamide: 1.900 mins

* Acetanilide : 2.697 (Mean Retention time (mins) - 0.419 (Capacity factor, k) - -0.377 (Log10 k) - 1.25 (Log10 Koc)
* Phenol : 2.588 (Mean Retention time (mins) - 0.347 (Capacity factor, k) - -0.460 (Log10 k) - 1.32 (Log10 Koc)
* Atrazine : 3.671 (Mean Retention time (mins) - 0.932 (Capacity factor, k) - -3.05 x 10-2 (Log10 k) - 1.81 (Log10 Koc)
* Isoproturon : 3.960 (Mean Retention time (mins) - 1.08 (Capacity factor, k) - 3.52 x 10-2 (Log10 k) - 1.86 (Log10 Koc)
* Triadimenol : 5.432 (Mean Retention time (mins) - 1.86 (Capacity factor, k) - 0.269 (Log10 k) - 2.40 (Log10 Koc)
* Linuron : 5.756 (Mean Retention time (mins) - 2.03 (Capacity factor, k) - 0.307 (Log10 k) - 2.59 (Log10 Koc)
* Naphthalene : 4.927 (Mean Retention time (mins) - 1.59 (Capacity factor, k) - 0.202 (Log10 k) - 2.75 (Log10 Koc)
* Endosulfan-diol : 7.347 (Mean Retention time (mins) - 2.87 (Capacity factor, k) - 0.457 (Log10 k) - 3.02 (Log10 Koc)
* Fenthion : 8.810 (Mean Retention time (mins) - 3.64 (Capacity factor, k) - 0.561 (Log10 k) - 3.31 (Log10 Koc)
* a-Endosulfan : 12.830 (Mean Retention time (mins) - 5.75 (Capacity factor, k) - 0.760 (Log10 k) - 4.09 (Log10 Koc)
* Phenanthrene : 9.711 (Mean Retention time (mins) - 4.11 (Capacity factor, k) - 0.614 (Log10 k) - 4.09 (Log10 Koc)
* Diclofop-methyl: 13.639 (Mean Retention time (mins) - 6.18 (Capacity factor, k) - 0.791 (Log10 k) - 4.20 (Log10 Koc)
* DDT: 27.966 (Mean Retention time (mins) - 13.7 (Capacity factor, k) - 1.14 (Log10 k) - 5.63 (Log10 Koc)
- Calibration curve:
y = 0.347x - 0.6948
R2= 0.9397
Validity criteria fulfilled:
yes
Conclusions:
The adsorption coefficient (Koc) of the test item has been determined to be greater than 4.27 x 105, log10 Koc >5.63. Therefore, the test item is likely to adsorb on soil and sediment.
Endpoint:
adsorption / desorption
Remarks:
other: estimated by calculation
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Internationally accepted method, EPI-Suite, EPA (USA)
Principles of method if other than guideline:
Calculation by EPI-Suite, EPA (USA) /KOCWIN v2.00
GLP compliance:
no
Type:
Koc
Value:
36 440 000
Remarks on result:
other: MCI method
Type:
log Koc
Value:
7.562
Remarks on result:
other: MCI method
Type:
Koc
Value:
1 704 000
Remarks on result:
other: Kow method
Type:
log Koc
Value:
6.231
Remarks on result:
other: Kow method
Validity criteria fulfilled:
not applicable
Conclusions:
Koc : 3.644E+007 L/kg (MCI method)
Log Koc: 7.562 (MCI method)
Koc : 1.704E+006 L/kg (Kow method)
Log Koc: 6.231 (Kow method)

Executive summary:

The estimated adsorption coefficient and Log Koc using KOCWIN v2.00 are as follows:

Koc   : 3.644E+007 L/kg (MCI method)

Log Koc: 7.562      (MCI method)

Koc   : 1.704E+006 L/kg (Kow method)

 

Log Koc: 6.231      (Kow method)

Description of key information

Key study: Koc was measured in an HPLC screening test. The log Koc was > 5.6  the Koc > 42700 L/kg indicating that the substance is likely to adsorb to soil and sediment. 
QSAR estimates confirm this result Koc   : 3.644E+007 L/kg (MCI method)
Log Koc: 7.562      (MCI method)
Koc   : 1.704E+006 L/kg (Kow method)
 
Log Koc: 6.231      (Kow method)

Key value for chemical safety assessment

Other adsorption coefficients

Type:
other: Koc >
Value in L/kg:
42 700
at the temperature of:
30 °C

Additional information

Koc was measured in an HPLC screening test. The log Koc was > 5.6 the Koc > 42700 L/kg indicating that the substance is likely to adsorb to soil and sediment.

The estimated adsorption coefficient and Log Koc using KOCWIN v2.00 are as follows:

Koc   : 3.644E+007 L/kg (MCI method)

Log Koc: 7.562      (MCI method)

Koc   : 1.704E+006 L/kg (Kow method)

 

Log Koc: 6.231      (Kow method)