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EC number: 205-055-6 | CAS number: 132-27-4
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Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOCWIN v2.00, Log Kow based model
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOCWIN v2.00
Full reference and details of the used formulas can be found in:
1. Doucette, W.J. 2000. Soil and sediment sorption coefficients. In: Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling & D. Mackay (Eds.): Lewis Publishers (ISBN 1-56670-456-1).
2. US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 or insert version used]. United States Environmental Protection Agency, Washington, DC, USA.
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justific ation for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
- Details on test conditions:
- BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v4.11, KOCWIN v2.00, Log Kow based method
- Result based on measured log Pow of: 2.95
- Type:
- Koc
- Value:
- 529.3 L/kg
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 2.72 dimensionless
- Temp.:
- 25 °C
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 106 (Adsorption - Desorption Using a Batch Equilibrium Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.18 (Adsorption / Desorption Using a Batch Equilibrium Method)
- Version / remarks:
- cited as EU Council Directive 91/414/EEC, as amended by Commission Directive 95/36/EC of July 1995, Section 7, Sub-section 7.1.2
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- batch equilibrium method
- Media:
- soil
- Radiolabelling:
- yes
- Test temperature:
- 20 ± 2 °C
- Analytical monitoring:
- yes
- Details on matrix:
- COLLECTION AND STORAGE
- Geographic location:
- A clay loam, 04/02, was collected from Shelley Field, Boarded Barns Farm, Fyfield Road, Ongar, Essex UK on the 23rd February 2004.
- A Sandy Loam, 04/03, was collected from Little Shelford, Whittlesford Road, Little Shelford, UK on the 24th February 2004.
- A sandy silt loam, 04/04, was collected from Aldhams Farm, Dead Lane, Lawford, Manningtree, Essex, UK on the 19th February 2004.
- A clay loam, 04/05, was collected from Lockington Grounds Farm, Lockington, Leicestershire, UK on the 23rd February 2004.
- Soil preparation: Were dried as required and passed through a 2 mm sieve
PROPERTIES
- Soil texture
- % sand: 21.93
- % silt: 51.2
- % clay: 26.88
- Soil taxonomic classification: Clay Loam
- Soil classification system: ADAS
- pH: 7.7
- Organic carbon (%): 1.9
- CEC (meq/100 g): 14.3
- Moisture (%): 15.59
- Organic matter: 3.4
- Soil texture
- % sand: 66.06
- % silt: 18.61
- % clay: 15.34
- Soil taxonomic classification: Sandy Loam
- Soil classification system: ADAS
- pH: 8.0
- Organic carbon (%): 2.4
- CEC (meq/100 g): 12.1
- Moisture (%): 18.39
- Organic matter: 4.1
- Soil texture
- % sand: 41.62
- % silt: 45.95
- % clay: 12.44
- Soil taxonomic classification: Sandy Silt Loam
- Soil classification system: ADAS
- pH: 5.9
- Organic carbon (%): 3.0
- CEC (meq/100 g): 11.7
- Moisture (%): 28.92
- Organic matter: 5.2
- Soil texture
- % sand: 36.66
- % silt: 33.19
- % clay: 30.14
- Soil taxonomic classification: Clay Loam
- Soil classification system: ADAS
- pH: 6.8
- Organic carbon (%): 2.8
- CEC (meq/100 g): 19.9
- Moisture (%): 27.99
- Organic matter: 4.8 - Details on test conditions:
- TEST SOLUTIONS
- Preliminary studies: A stock treatment solution was prepared by diluting an aliquot of the original stock solution in deionised water to give 0.49 mg/L of 14C-OPP. Treatment solutions for each phase of the preliminary experiment were prepared by removing a suitable volume of the stock solution and diluting to the required volume with 0.01 M calcium chloride solution.
- Definitive studies: A stock solution was prepared by dissolving approximately 19 mg of 14C-OPP in 10 mL acetonitrile. The actual concentration was determined to be 1.81 mg/L. For the definitive study the test solution was prepared by adding different treatment solutions in 25 mL of CaCl2, obtaining the following concentrations: 1.0, 0.33, 0.1, 0.03 and 0.01 mg a.i./L.
Conditions: darkness and temperature of 20 ± 1 °C
TEST SYSTEM
- Type, size and further details on reaction vessel: thick walled borosilicate glass tubes with external plastic coating, the tubes have a capacity of 125 mL and were sealed with screw caps
- Adsorption phase: The adsorption phase was carried out by shaking pre-equilibrated air dried soil (2 g soil to 80 mL solution) with 2-phenylphenol at concentrations of 1.0, 0.33, 0.1, 0.03 and 0.01 mg a.i./L in darkness at 20 ± 1 °C for either 1 or 4 hours dependent upon the soil (approx. 1 h for the Manningtree and Lockington soils and 4 h for the Shelley Field and Little Shelford soils). 0.01 M aqueous CaCl2 solution was used as equilibration solution (soil/solution ratio: 1/40).
- Desportion phase: The desorption phase was carried out by treating pre-adsorbed soil samples with fresh 0.01 M aqueous CaCl2 solution for three desorption cycles. - Type:
- Koc
- Value:
- 252 - 393
- Type:
- log Koc
- Value:
- 2.4 - 2.6
- Transformation products:
- no
- Details on results (Batch equilibrium method):
- - Material balance: Mean recoveries within the acceptable range of 90-105% of applied radioactivity.
- In all soils there was a non-linear relationship between the concentration in solution and the amount adsorbed to the soil, with values for 1/n ranging from 0.78 to 0.87. - Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: GLP guideline study, reliable with restrictions.
- 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:
- new proposal
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Radiolabelling:
- no
- Test temperature:
- 40 °C
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: HPLC
- Type, material and dimension of analytical (guard) column: length: 250 mm; inner diameter: 4 mm
- Detection system: UV, 220 nm
STATIONARY PHASE
- Type: LiChropher 100 CN; particel diameter 5 µm
MOBILE PHASES
- Type: 500 mL acetonitrile : 85 mL buffer solution pH 6 : 415 mL water
- pH: 6
DETERMINATION OF DEAD TIME: with sodium nitrate the dead time is 1.673 min
REFERENCE SUBSTANCES
- Identity: 2-nitrobenzamide; N,N-dimethylbenzamide; Acetanilide, Methylbenzoate, Naphthalene, 1,2,3.trichlorobenzene
REPETITIONS
- Number of determinations: 3 - Type:
- Koc
- Value:
- 346.7
- Type:
- log Koc
- Value:
- 2.54
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Justification for type of information:
- Please refer to analogue justification provided in IUCLID section 13
- Reason / purpose for cross-reference:
- read-across source
- Type:
- Koc
- Value:
- >= 252 - <= 393 other: mL/g
- Type:
- log Koc
- Value:
- >= 2.4 - <= 2.6 dimensionless
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Justification for type of information:
- Please refer to analogue justification provided in IUCLID section 13
- Reason / purpose for cross-reference:
- read-across source
- Type:
- Koc
- Value:
- 348.7 dimensionless
- Type:
- log Koc
- Value:
- 2.54 dimensionless
Referenceopen allclose all
For detailed information on the results please refer to the attached report.
Table 1: Parameter for the adsorption of the test substance in the four soils
Soil |
Freundlich adsorption coefficients and constants |
|||
KF [mL/g] |
Koc[mL/g] |
1/n |
r2 |
|
Shelley Field Little Shelford Manningtree Lockington Mean |
7.47 8.53 11.66 7.04 8.68 |
393 355 389 252 347 |
0.809 0.821 0.870 0.784 0.82 |
0.999 1.000 0.996 0.993 0.997 |
Table 2: Parameter for the desorption of the test substance in the four soils
Soil |
Freundlich desorption coefficients and constants |
|||
Kdes [mL/g] |
Koc des[mL/g] |
1/n |
r2 |
|
Desorption 1 Shelley Field Little Shelford Manningtree Lockington |
16.42 16.78 18.62 9.36 |
864 699 621 334 |
0.797 0.792 0.886 0.697 |
0.992 0.997 0.998 0.950 |
Desorption 2 Shelley Field Little Shelford Manningtree Lockington |
40.08 40.12 35.78 11.21 |
2109 1672 1193 400 |
0.814 0.806 0.886 0.627 |
0.989 0.992 0.993 0.828 |
Desorption 3 Shelley Field Little Shelford Manningtree Lockington |
85.28 127.82 88.19 12.93 |
4488 5326 2940 462 |
0.823 0.881 0.915 0.588 |
0.973 0.988 0.982 0.666 |
HPLC retention time data and determination of Koc for OPP and reference substances according to OECD guideline 121
Substance |
Mean Retention Time |
Mean |
Mean |
Mean |
Mean Koc(Distribution coefficient based on organic C) |
Mean |
|
2-Nitrobenzamide |
2.783 |
1.673 |
0.664 |
-0.178 |
28.18 |
1.45 |
|
N, N-dimethylbenzamide |
2.964 |
1.673 |
0.771 |
-0.133 |
33.11 |
1.52 |
|
Acetanilide |
3.000 |
1.673 |
0.793 |
-0.101 |
17.78 |
1.25 |
|
Methylbenzoate |
3.597 |
1.673 |
1.150 |
0.061 |
63.10 |
1.80 |
|
Naphtalene |
4.540 |
1.673 |
1.714 |
0.234 |
562.34 |
2.75 |
|
1,2,3-trichlorobenzene |
4.773 |
1.673 |
1.853 |
0.268 |
1445.44 |
3.16 |
|
Preventol O |
4.071 |
1.673 |
1.434 |
0.157 |
346.7 |
2.54 |
|
Description of key information
Key value for chemical safety assessment
- Koc at 20 °C:
- 347
Additional information
Experimental data on the adsorption potential of Sodium 2-biphenylate are not available. The assessment was therefore based on two studies conducted with 2-phenylphenol (CAS 90-43-7). The approach is considered justifiable due to the expected dissociation of sodium 2-biphenylate to NaOH and 2-phenylphenol under environmental relevant conditions. The read across approach is in accordance with Regulation (EC) No. 1907/2006, Annex XI, 1.5. Please see the analogue justification attached to IUCLID section 13 for a detailed justification.
The adsorption/desorption behaviour of 2-phenylphenol (CAS 90-43-7) was tested in two guideline studies. The key study was performed according to OECD guideline 106 and in GLP compliance (Oddy and Jacob, 2005). The adsorption/desorption behaviour of radiolabelled 2-phenylphenol was tested in four different soils: two types of clay loam, a sandy loam and a sandy silt loam. A comparable non-linear relationship between the concentration in solution and the amount adsorbed to the soil was observed (1/n: 0.78 – 0.87) with the highest value observed for sandy silt loam and the lowest values observed for clay loam. A correlation between pH and adsorption was not observed. The Koc values obtained ranged from 252 to 393 mL/g (mean = 347 mL/g). No degradation product was observed during ad- and desorption by HPLC in the supernatant of the selected soils. Therefore it can be concluded that no significant degradation of OPP occurred during the duration of the study.
These Koc values are supported by another study estimated using High Performance Liquid Chromatography (Erstling, 2001). The test was performed according to OECD guideline 121 (Proposal for New Guideline, 2001). Six reference standards of known Koc values and OPP were analysed on a HPLC system. The Koc value for OPP was estimated by interpolation from the reference substance regression line. The estimated Koc value for OPP is 346.7.
In addition a QSAR estimation of the KOC value of the target substance sodium 2-biphenylate was performed. The log Koc values were calculated using KOCWIN Program (v2.00). The model has no universally accepted definition of the model domain but the substance fits into the applicability domain of the model. The estimations were based on the experimentally determined log Pow of 2.95 of sodium 2-biphenylate. The Log Kow based method estimated a Koc of 529.3 L/kg (log Koc 2.72). The estimated value is in line with the experimentally determined KOC values for the dissociation product of 2-phenylphenol.
[LogKoc: 2.54]
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