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Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Administrative data

Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
other information
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Study according to guideline (OECD 121) in compliance with GLP. The deviations to the Guideline are small and are not expected to have an influence to the integrity of the results. The study appears well conducted and from the reported data no doubts on the validity of the study arise.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2002
Report date:
2002

Materials and methods

Test guideline
Qualifier:
equivalent or similar 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:
(Study conducted according to draft guideline OECD 121)
Deviations:
yes
Remarks:
see principles of method
Principles of method if other than guideline:
The applied method is similar to the OECD Guideline 121. Deviations are:
1. The dead time was determined with thiourea (instead of formamide, urea or sodium nitrate) which was not retained by the column.
2. Three different mobile phases were tested, the range of composition includes the phase recommended by the Guideline (methanol/water 55/45% v/v).
3. Three reference substances applied in the study are not recommended by the Guideline.
GLP compliance:
yes (incl. QA statement)
Remarks:
Fraunhofer IME
Type of method:
HPLC estimation method

Test material

Constituent 1
Chemical structure
Reference substance name:
3,3'-methylenebis[5-methyloxazolidine]
EC Number:
266-235-8
EC Name:
3,3'-methylenebis[5-methyloxazolidine]
Cas Number:
66204-44-2
Molecular formula:
C9H18N2O2
IUPAC Name:
3,3'-methylenebis[5-methyloxazolidine]
Details on test material:
- Reaction product from paraformaldehyde and 2-hydroxypropylamine (ratio 3:2)
- Specifications: Bakzid, CONTRAM(TM) MBO
- Lot/Batch number: 24773
- Clear liquid, no colour
- Purity 100 %
- Specific density: 1.05-1.06 g/cm3
- pH of the test substance at 20 °C: 9.5 (20 g/L), 10 (1000 g/L)
Radiolabelling:
no

Study design

Test temperature:
Temperature: 30°C

HPLC method

Details on study design: HPLC method:
TEST SYSTEM
- HPLC system: Alliance separation modul 2690, Waters
- Detector: LC/MS/MS
- Sampler: 2690, Waters
- Column: Zorbax SB-CN, 5 µm, 150 x 2.1 mm (Agilent)
- Mobile phases tested: Methanol / water (60/40 v/v); Methanol / water (50/50 v/v); Methanol / water (40/60 v/v)
- Flow: 250 µL/min
- Detector: LC-MS-MS mass spectrometer Quattro II, Micromass

REFERENCE SUBSTANCES
Name Log Koc
Thiourea -
Acetanilide 1.61
Atrazine 1.81
Monuron 1.99
Triapenthenol 2.37
Linurone 2.59
Fenthione 3.31
Trifluraline 3.94
Stock solutions of the reference compounds: about 10 mg/L in HPLC mobile phase

Results and discussion

Results: HPLC method

Details on results (HPLC method):
log Koc ≤ 0
Koc ≤ 1
Under all conditions tested the retention time of the target compound 5-methyl-oxazolidine were always identical with the dead times of the analytical system measured using thiourea. The dead time is not reported.

Results: Batch equilibrium or other method

Transformation products:
no

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Conclusions:
The study failed to determine the Koc value of the test substance. Therefore only an upper limit could be estimated. However the Koc of 5-methyl-oxazolidine should be lower than the value for Thiourea. The measured Koc value for Thiourea according Schuurman et al. (2006)1 is 7.1 and an estimation of 2.75 was made by Canada, 20072 . QSAR estimations (Kocwin, Episuite v4.1) are between 5.6 L/kg (log Kow method) and 6.5 L/kg (MCI method).
Executive summary:

The adsorption coefficient of the substance on soil was determined by the HPLC method following the Draft OECD Guideline 121. As the test substance is hydrolytically instable, the hydrolysis product 5-methyl-oxazolidine has been used as target compound. The applied method deviates only slightly from the OECD Guideline 121 approved after the study was conducted. Three different mobile phases (methanol/water 60/40, 50/50 and 40/60) were tested. The adsorption coefficient was calculated from measured retention times of the test substance and 6 reference substances.

The substance hydrolyses rapidly in water, therefore this substance cannot be used for analysis. Instead, the reaction product 5-methyl-oxazolidine was stable and suitable as analytical target compound. Under all conditions tested the retention time of the target compound 5-methyl-oxazolidine was always identical with the dead times of the analytical system measured using thiourea. Therefore, the OECD Test Guideline 121 was not applicable and for the Koc value only an upper limit could be estimated. The Koc value was estimated to be ≤ 1 L/kg.