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EC number: 211-989-5
CAS number: 732-26-3
The adsorption coefficient of the test material was determined to be 1.9 x 10⁵. The log Koc of the test material was determined to be 5.3.
There are two studies available to address this endpoint, one key and
The key study, the adsorption coefficient of the test material was
investigated using the HPLC method in a study which was performed under
GLP conditions and in accordance with the standardised guidelines OECD
121 and EU Method C.19. The study was awarded a reliability score of 1
in accordance with the criteria set forth by Klimisch et al. (1997).
Following calculation of the pKa values of the test material, the UPLC
analysis was performed at neutral pH. Solutions of reference materials
with known log Koc values based on soil adsorption data and the test
material were analysed. The capacity factor (k') of each compound was
calculated from its retention time. The log k’ values of the reference
materials 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 material 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.
Under the conditions of the study, the adsorption coefficient of the
test material was determined to be 1.9 x 10⁵. The log Koc of the test
material was determined to be 5.3. The determination was carried out at
neutral pH; the column temperature was 35 °C.
In the supporting study, the adsorption coefficient (Koc) of the test
material was estimated using the KOCWIN model v2.00 (EPI Suite v4.11). The
study was awarded a reliability score of 1 in accordance with the
criteria set forth by Klimisch et al. (1997).
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil
adsorption coefficient (Koc) of organic compounds. Koc can be defined as
"the ratio of the amount of chemical adsorbed per unit weight of organic
carbon (oc) in the soil or sediment to the concentration of the chemical
in solution at equilibrium" (Lyman, 1990).
PCKOCWIN (version 2) estimates Koc with two separate estimation
methodologies: estimation using first-order Molecular Connectivity Index
(MCI); and estimation using log Kow (octanol-water partition
Sufficient information on the model training set is available to
evaluate the applicability of the model to this substance. The molecular
weight of the test material is within the training set range.
The estimated Log Koc was 4.800 using the MCI Method and 4.444 using the
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