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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
key study
Study period:
April 6, 2015 to April 7, 2015
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:
OECD Guidelines for the Testing of Chemicals, No. 121, Januazy 22, 2001, "Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC)"
Deviations:
not specified
GLP compliance:
yes
Type of method:
HPLC estimation method
Media:
soil/sewage sludge
Specific details on test material used for the study:
No further details specified in the study report.
Radiolabelling:
no
Test temperature:
25 ± 1 °C
Details on study design: HPLC method:
Perfomance of test
Analytical targets were amine cross-linked form (main component) and half form (minor component) of the test item. It was indicated from the preliminary test that the minor component was dissociable substance. Thus, for the minor component, the adsorption coefficients of ionized and non-ionized forms were measured.
The adsorption coefficient of ionized form was measured in the eluent containing the buffer solution (pH 6.5) and that of non-ionized form was measured in the eluent containing the buffer solution (pH 10.5). The adsorption coefficient of the main component (non-dissociable substance) was measured at pH 6.5.

Measurement conditions
a) Test equipment
Instrument: Liquid chromatograph-mass spectrometer
HPLC system: Agilent 1100 (Agilent Technologies, Inc.)
Mass spectrometer: Quattro Ultima (Waters Corporation)

Conditions of liquid chromatograph
Column: Inertsil CN-3 (150 mm x 2.1 mm I.D., particle size 5 μm, GL Sciences Inc.)
Column temperature: 25°C

Eluent:
1) Measurement of main component and minor component (ionized form)
Methanol/buffer solution (pH 6.5) [10 mmol/L ammonium acetate solution] (1/1 v/v)
2) Measurement of minor component (non-ionized form)
Methanol/buffer solution (pH 10.5) [10 mmol/L ammonium acetate solution was adjusted to pH 10.5 with ammonia water.] (1/1 v/v)

Flowrate: 0.2mL/min
Sample size: 2μl
Measurement wavelength: 200-340 nm (measurement of standard substance)
Conditions of mass spectrometer (measurement of test item)
Ionization mode: Electrospray ionization (ESI)
Detection ion: Positive
Detection mode: Scan
Mass range (m/z): 100-800
Ion source temperature: 140°C
Desolvation temperature: 400°C
Cone voltage: 60V

b) Test temperature
25 ± 1 °C

Test procedures
a) Preparation of reference item solution
Each about 20 mg of acetanilide, atrazine, linuron, naphthalene, fenthion and phenanthrene was weighed with an electronic analytical balance and dissolved in methanol to prepare about 2000 mg/L each solution. About 500 mg of Formamide (for dead time) was weighed with the electronic analytical balance and dissolved in methanol to prepare about 50000 mg/L solution of Formamide.
These solutions were mixed and diluted by the eluent of the HPLC analysis containing the buffer solution (pH 6.5 or pH 10.5) to prepare the reference item solution for the measurement of adsorption coefficient.

b) Preparation of test item solution
About 20 mg of the test sample was weighed with the electric analytical balance and dissolved in the eluent of the HPLC analysis containing the buffer solution (pH 6.5 or pH 10.5) to prepare about 1000 mg/L stock solution of the test item. About 150 mg/L solution of the test item was then prepared from this solution by dilution with each eluent. Each eluent was used as a solvent blank.

c) Measurement of retention times for reference items, and making of regression line
The reference item solution was injected to the equipment, and the retention times of the reference items were measured twice. The capacity factors (k) of the reference items were calculated by the following equation.
The regression line was made by the method of least squares using the known values of the adsorption coefficients and the logarithmic values of the capacity factors for the reference items. Thee capacity factors (k) of the reference items, the slope (a) and the intercept (b) of regression equation were rounded off to down to three decimal places.
k = (tR – t0) / t0
tR: Retention time of reference item (min)
t0: Dead time (min) (average of two measured values)
log Koc= a x log k + b
a: Slope of regression equation
b: Intercept of regression equation

d) Measurement of retention time for test item
The test item solution was injected to the equipment, and the retention time of the test item was measured twice. The solvent blank was injected once.

e) Injection order
The reference item solution was injected before and after the injection of the test item solution to confirm that the retention times of the reference item did not changed.
Injection order:
Reference item solution (first time) → Test item solution (first time) →
Test item solution (second time) → Solvent blank → Reference item solution (second time)

Calculation of adsorption coefficient
The capacity factor of the minor component was calculated from the retention time on the mass chromatogram of m/z 209. The adsorption coefficient of the minor component was then calculated using the regression equation of the regression line and was given as the average of the two measured values. Two peaks were detected on the mass chromatogram of m/z 209, but forward peak was not the analytical target because it was come from the main component.
The capacity factor of the main component was calculated from the retention time on the mass chromatogram of m/z 357. The retention time of the main component was less than that of the reference items used. Therefore, the adsorption coefficient of the main component was not determined from the regression line. It was judged that the adsorption coefficient of the main component was less than the minimum adsorption coefficient of the reference items.
The adsorption coefficient value was represented as logarithm and rounded off to down to two decimal places.

Treatment of numerical values
Values were rounded off in accordance with JIS Z 8401: 1999 rule B.

Factors that affected reliability of test
No adverse effects on the reliability of this test were noted.
Key result
Type:
log Koc
Value:
< 1.25 dimensionless
pH:
6.5
Temp.:
25 °C
Remarks on result:
other: main component of the test item is non-dissociable substance
Key result
Type:
log Koc
Value:
2.99 dimensionless
pH:
6.5
Temp.:
25 °C
Remarks on result:
other: minor component is dissociable substance (ionized form)
Key result
Type:
log Koc
Value:
1.58 dimensionless
pH:
10.5
Temp.:
25 °C
Remarks on result:
other: minor component is dissociable substance (non-ionized form)
Details on results (HPLC method):
The main component of the test item is non-dissociable substance and its log Koc is less than 1.25. The minor component is dissociable substance, and it has ionized form at pH 6.5 and non-ionized form at pH 10.5. The average of the measured log Koc of the minor component is 2.99 at pH6.5 and 1.58 at pH 10.5, and the difference between two measured values at each pH is 0.0. It is judged that the test results for the minor component are valid because the difference between two measured values at each pH is less than 0.25.

Measurement results at pH 6.5

a) log k and log Koc

 

Name

tR

k

log k

log Koc

Reference items

Formamide

(for dead time: t0)

2.08

Average t0= 2.08

2.08

Acetanilide

2.97

0.428

-0.369

1.25

2.96

0.423

-0.374

1.25

Atrazine

3.55

0.707

-0.151

1.81

3.53

0.697

-0.157

1.81

Linuron

5.94

1.856

0.269

2.59

5.93

1.851

0.267

2.59

Naphthalene

7.73

2.716

0.434

2.75

7.73

2.716

0.434

2.75

Fenthion

9.75

3.688

0.567

3.31

9.74

3.683

0.566

3.31

Phenanthrene

17.40

7.365

0.867

4.09

17.39

7.361

0.867

4.09

Test item

Main component

2.49

0.197

-

<1.25

2.49

0.197

-

<1.25

Minor component (Half form)

Ionized form)

7.72

2.712

0.433

2.99

7.72

2.712

0.433

2.99

b) Regression equation of regression line in measurement conditions

log Koc = 2.190 x log k + 2.045

 

Measurement results at pH 10.5

a) log k and log Koc

 

Name

tR

k

log k

log Koc

Reference items

Formamide

(for dead time: t0)

2.08

Average t0= 2.08

2.08

Acetanilide

2.86

0.375

-0.426

1.25

2.86

0.375

-0.426

1.25

Atrazine

3.27

0.572

-0.243

1.81

3.28

0.577

-0.239

1.81

Linuron

5.25

1.524

0.183

2.59

5.25

1.524

0.183

2.59

Naphthalene

6.84

2.288

0.360

2.75

6.85

2.293

0.360

2.75

Fenthion

8.21

2.947

0.469

3.31

8.23

2.957

0.471

3.31

Phenanthrene

14.59

6.014

0.779

4.09

14.60

6.019

0.780

4.09

Test item

Minor component (Half form)

(Non-ionized form)

3.16

0.519

-0.285

1.58

3.16

0.519

-0.285

1.58

b) Regression equation of regression line in measurement conditions

log Koc = 2.231 x log k + 2.215

Validity criteria fulfilled:
yes
Conclusions:
The main component of the test item is non-dissociable substance and its log Koc is less than 1.25. The minor component is dissociable substance, and it has ionized form at pH 6.5 and non-ionized form at pH 10.5. The average of the measured log Koc of the minor component is 2.99 at pH6.5 and 1.58 at pH 10.5.
Executive summary:

Test item: SH-0850

Objective: The study was performed to estimate the adsorption coefficient on soil and on sewage sludge for SH-0850.

Test method: OECD Guidelines for the Testing of Chemicals, No. 121, January 22, 2001, "Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC)"

Test conditions

Test equipment: Liquid chromatograph-mass spectrometer (LC-MS)

 

Eluent:

1) Measurement of main component and minor component (ionized form)

Methanol/buffer solution (pH6.5) (1/1 v/v)

2) Measurement of minor component (non-ionized form)

Methanol/buffer solution (pH 10.5) (1/1 v/v)

 

Test temperature: 25 ± 1°C

 

Results

Target

Ionized/Non-ionized form

Measurement pH

Log Koc

Measured value

Average

Main component

-

6.5

<1.25

<1.25

<1.25

Minor component

(Half form)

Ionized form

6.5

2.99

2.99

2.99

Non-ionized form

10.5

1.58

1.58

1.58

 

The main component of the test item is non-dissociable substance and its log Koc is less than 1.25. The minor component is dissociable substance, and it has ionized form at pH 6.5 and non-ionized form at pH 10.5. The average of the measured log Koc of the minor component is 2.99 at pH6.5 and 1.58 at pH 10.5, and the difference between two measured values at each pH is 0.0. It is judged that the test results for the minor component are valid because the difference between two measured values at each pH is less than 0.25.

Description of key information

The main component of the test item is non-dissociable substance and its log Koc is less than 1.25. The minor component is dissociable substance, and it has ionized form at pH 6.5 and non-ionized form at pH 10.5. The average of the measured log Koc of the minor component is 2.99 at pH6.5 and 1.58 at pH 10.5.

Key value for chemical safety assessment

Koc at 20 °C:
1.25

Additional information

Test item: SH-0850

Objective: The study was performed to estimate the adsorption coefficient on soil and on sewage sludge for SH-0850.

Test conditions

Test equipment: Liquid chromatograph-mass spectrometer (LC-MS)

Eluent:

1) Measurement of main component and minor component (ionized form): Methanol/buffer solution (pH6.5) (1/1 v/v)

2) Measurement of minor component (non-ionized form): Methanol/buffer solution (pH 10.5) (1/1 v/v)

Test temperature: 25 ± 1°C

 

Results

Target

Ionized/Non-ionized form

Measurement pH

Log Koc

Measured value

Average

Main component

-

6.5

<1.25

<1.25

<1.25

Minor component

(Half form)

Ionized form

6.5

2.99

2.99

2.99

Non-ionized form

10.5

1.58

1.58

1.58

 

The main component of the test item is non-dissociable substance and its log Koc is less than 1.25. The minor component is dissociable substance, and it has ionized form at pH 6.5 and non-ionized form at pH 10.5. The average of the measured log Koc of the minor component is 2.99 at pH6.5 and 1.58 at pH 10.5, and the difference between two measured values at each pH is 0.0. It is judged that the test results for the minor component are valid because the difference between two measured values at each pH is less than 0.25.