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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
migrated information: read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Study period:
23 November 2010-27 January 2011
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
Deviations:
no
Qualifier:
according to
Guideline:
EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
Deviations:
no
Principles of method if other than guideline:
According to the guidelines, the determination of the Koc for test substances that are ionized for at least 10% within pH 5.5 to 7.5 should be performed with both the ionized and non-ionized form. Therefore, the pKa values of the test substance were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, CA, USA). Based on the calculations, the HPLC analysis was performed at neutral pH.

Solutions of reference substances with known log Koc values based on soil adsorption data and the test substance were analysed. The capacity factor (k') of each compound was calculated from its retention time. The log k’ values of the references substances were plotted against the known log Koc values. A linear regression program was used to calculate the calibration curve. Linear regression analysis was performed using the least squares method. The coefficient of correlation (r) was calculated. The log Koc value for the test substance was calculated by substituting its mean log k’ in the calibration curve. The value of log Koc obtained from duplicate measurements was within +/- 0.25 log units.

GLP compliance:
yes (incl. certificate)
Type of method:
HPLC estimation method
Media:
soil/sewage sludge
Radiolabelling:
no
Test temperature:
35°C
Details on study design: HPLC method:
Instrument: Alliance Separation Module 2695 (Waters, Milford, MA, USA)
Detector: Dual λ Absorbance Detector 2487 (Waters)
Column: Hypersil BDS-CN, 150 mm x 4.6 mm i.d., dp = 5 µm (Thermo Fisher Scientific, Waltham, MA, USA)
Column temperature: 35°C +/- 1°C
Mobile phase: 30/70 (v/v) methanol/water
Flow: 1 ml/min
Injection volume:10 µl
UV detection: 210 nm
Type:
log Koc
Value:
3.26
Temp.:
35 °C
Remarks on result:
other: Compound I; peak area = 0.83%
Type:
log Koc
Value:
3.35
Temp.:
35 °C
Remarks on result:
other: Compound II; peak area = 16%
Type:
log Koc
Value:
3.44
Temp.:
35 °C
Remarks on result:
other: Compound III; peak area = 83%
Type:
Koc
Value:
1 819
Temp.:
35 °C
Remarks on result:
other: Compound I; peak area = 0.83%
Type:
Koc
Value:
2 238
Temp.:
35 °C
Remarks on result:
other: Compound II; peak area = 16%
Type:
Koc
Value:
2 754
Temp.:
35 °C
Remarks on result:
other: Compound III; peak area = 83%
Details on results (HPLC method):
Calculation of pKa values:
No pKa values for acidic and basic groups in the molecular structure of the test substance in the logarithm range of 1 – 14 were calculated.

Determination of the Koc:
In the chromatogram of the test solution, the three major compounds of the test substance between 9.3 and 10.8 minutes were observed. No peaks regarding the impurities of the test substance were found with this method.

The equation of the regression line was: log k’ = 0.471 x log Koc – 0.981 (r = 0.954, n = 14).

 Koc of the test substance

Substance

tr,1
[min]

tr,2
[min]

mean tr
(n=2)

log Koc

Koc

Area
%

 

 

 

 

 

 

 

Formamide (t0)

2.012

2.016

2.014

 

 

 

 

 

 

 

 

 

 

Acetanilide

2.732

2.721

 

1.26

 

 

Atrazine

4.003

3.949

 

1.81

 

 

Monuron

3.656

3.623

 

1.99

 

 

2,5-Dichloroaniline

4.325

4.283

 

2.55

 

 

Benzoic acid phenylester

7.767

7.688

 

2.87

 

 

Fenthion

14.804

14.641

 

3.31

 

 

Phenanthrene

14.685

14.963

 

4.09

 

 

 

 

 

 

 

 

 

Compound I

9.301

9.229

9.265

3.26

1.8 x 103

0.83

Compound II

10.030

9.953

9.992

3.35

2.2 x 103

16

Compound III

10.820

10.738

10.779

3.44

2.7 x 103

83

 

 

 

 

 

 

 

 

Conclusions:
The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of LIN10001:4,4’-Isopropylidenediphenol, propoxylated.

Executive summary:

The Koc and log Koc value of the test substance at neutral pH was:

 

 

Koc

log Koc

Area
%

 

 

 

 

Compound I

1.8 x 103

3.26

0.83

Compound II

2.2 x 103

3.35

16

Compound III

2.7 x 103

3.44

83

 

 

 

 

 

 

Description of key information

The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc). Three values were obtained representing the isomeric forms of this substance. Log Koc values ranged from 3.26 to 3.44.

Key value for chemical safety assessment

Koc at 20 °C:
2 754

Additional information

The determined Koc values indicate that the substance will be immobile in the soil compartment.

The test was performed on BPA 2PO, however, as similar Log Kow values were obtained for BPA 2PO and BPA 3PO, it can be considered that the data of Log Koc of BPA 2PO can be used for BPA 3PO.