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EC number: 700-208-8
CAS number: -
The extent of adsorption of N-[(3(5)-Methyl-1H-pyrazol-1
-yl)methyl]acetamidc (P 70/05) was studied on basis of the OECD/OCDH
Guideline no.106 for the testing of chemicals, adopted January 21, 2000.
The study was conducted with analytical grade
N-[(3(5)-Methyl-lH-pyrazol-l-yl)mcthylJacetamide (99.9 %) test item.
Following the equilibration of the three German soil systems (soil
textures according to DIN/US DA classification were: silty sand/sand for
TUFA 2.1 soil, loamy sand for LUFA 2.2 soil, silty sand/sandy loam for
TUFA 2.3 soil) with 60 mL of 0.01 mol/L CaCl2, the lest item
was applied in 0.01 mol/T CaCI2. The co-solvent (methanol)
added to the aqueous solution by test item dosing did not excced 0.1
The adsorption test was performed on two soil/solution ratios of
1:1 (60 mT of 0.01 mol/L CaCl; and 60 g dry soil) and 5:1 (60 mL of 0.01
mol/L CaCI2and 12 g diy soil) using one test concentration of
N-[(3(5)-Methyl-l H- pyrazol-1 -yl)methyl]acetamide (0.1 mg/L).
After agitation for 24 hours at 20 °C ill ihe dark, the
distribution of N-[(3(5)-Methyl-lH-pyrazol-1-yl)melhyl]- acetamide (P
70/05) between the aqueous phase and the solid phase (soil) was assayed.
LC-MS/MS was used for the analysis of the equilibrium concentration in
the aqueous phases. The adsorbed N-[(3(5)-Methyl-1H-pyrazol- 1
-yl)methyl]acetamide (P 70/05) in the solid phase (soil) was calculated,
N-[(3(5)-Melhyl-1H-pyrazol-l-yl)methyl]acetamide (P 70/05) showed
a low tendency to adsorb onto the experimental soils.
The adsorption coefficients on the basis of soil organic carbon
content (Koc) were calculated to be:
2.1 soil lest system 2.0 mL/g (ratio L1) at 0.74 % org.
2.2 soil test system 7.5 mL/g (ratio 1:1) at 2.09 % org.
2.3 soil test system 34.9 mL/g (ratio 1:1) at 0.97 % org.
SMILES : O=C(C)NCn1nccc1C
MOL FOR: C7 H11 N3 O1
MOL WT : 153.19
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.71 L/kg (MCI method)
Log Koc: 1.473 (MCI method)
Koc : 12.24 L/kg (Kow method)
Log Koc: 1.088 (Kow method)
2.Applicability domain of the model (as given in the EPI SUITE
Currently there is no universally accepted definition of model
Following minimum and maximum values for molecular weight are
Training Set Molecular Weights:
Minimum MW: 32.04
Maximum MW: 665.02
Average MW: 224.4
Validation Molecular Weights:
Minimum MW: 73.14
Maximum MW: 504.12
Average MW: 277.8
3. Statistical Accuracy (as given in the EPI SUITE User's Guide):
The following table gives statistical information for the MCI
(Molecular Connectivity Index, first-order) training and validation
Datasets. The statistics pertain to the experimental log Koc and the
MCI estimated log Koc:
The following table gives statistical information for the log
Kow-based regression: training and validation sets. The statistics
pertain to the experimental log Koc and the Log Kow estimated log Koc:
Log Kow Methodology
4. Adequacy of prediction
The substance MPA falls within the applicability domain described
above and, therefore, the predicted value can be considered reliable.
The adsorption coeffcient log Koc of MPA was determined by a
non-experimental calculation method.
MPA is a very water soluble, organic substance.
The calculated KOC values were 1.088 (log Kow method) and 1.473
According to the EPI SUITE User's Guide, the MCI methodology is
somewhat more accurate than the Log Kow methodology, although both
methods yield good results.
Calculation of log Koc:
For calculation of the soil adsorption coefficient (koc) of
N-(3(5)-Methyl-1 H-pyrazol-1 -yl-methyl)-acetamid the EPI (Estimation
Programs Interface) Suite™, a Windows®-based suite of physical/chemical
property and environmental fate estimation programs developed by the
EPA’s Office of Pollution Prevention Toxics and Syracuse Research
Corporation (SRC), was used.
Results log Koc: 1.473 (Koc: 29.71 L/kg)
Experimental estimation of Adsorption on soil:
N-[(3(5)-Melhyl-1H-pyrozol-1-yl)methyl]acetamide (P 70/05) showed a low
tendency to adsorb onto the experimental soils.
The adsorption coefficients on the basis of soil organic carbon content
(Koc) were calculated to be:
• LUFA 2.1 soil lest system 2.0 mL/g (ratio L1) at 0.74 %
• LUFA 2.2 soil test system 7.5 mL/g (ratio 1:1) at 2.09 %
• LUFA 2.3 soil test system 34.9 mL/g (ratio 1:1) at 0.97 %
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