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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption/desorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Estimates of adsorption coefficient were obtained using the widely accepted EPISUITE 4 program
Justification for type of information:
QSAR prediction
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR predictions were conducted using KOCWIN v2.00 according to an estimation based on the MCI and Kow method.
GLP compliance:
no
Type of method:
other: QSAR
Media:
soil
Type:
Koc
Value:
20 610 000
Remarks on result:
other: MCI model
Type:
log Koc
Value:
7.314
Remarks on result:
other: MCI model
Type:
Koc
Value:
1 647 000
Remarks on result:
other: Kow model
Type:
log Koc
Value:
6.217
Remarks on result:
other: Kow model
Validity criteria fulfilled:
not applicable
Conclusions:
The log Koc was 6.217 and 7.314, while the Koc was determined to be 1.647 E06 - 2.0061 E07 based on the Kow method and MCI method, respectively.
Executive summary:

The Soil Adsorption Coefficient (Koc) were calculated using EPISUITE.  No study on adsorption/ desorption is available with the substance. Therefore, the Koc and log Koc values of substance were calculated using KOCWIN v2.00. The log Koc was 6.217 and 7.314, while the Koc was determined to be 1.647 E06 - 2.0061 E07 based on the Kow method and MCI method, respectively.

Description of key information

The adsorption coefficient (Koc) of FAT 93450 was calculated as to be 1.647E+06 - 2.0061E+07 and log Koc was 6.217 and 7.314, based on the Kow method and MCI method, respectively.

Key value for chemical safety assessment

Koc at 20 °C:
1 647 000

Additional information

The Soil Adsorption Coefficient (Koc) provides a measure of the ability of a chemical to sorb (adhere) to the organic portion of soil, sediment and sludge. No study on adsorption/ desorption is available with the substance. Therefore, the Koc and log Koc values were calculated using KOCWIN v2.00. KOCWIN, EPISUITE estimates Koc using the Molecular Connectivity Index (MCI) and a log Kow-based method. Fragment corrections are applied in both estimation methods. The log Koc was 6.217 and 7.314, while the Koc was determined to be 1.647E+06- 2.0061E+07 based on the Kow method and MCI method, respectively. Based on the tool we get high Koc value, as the tool considered higher log Kow value (estimated log Kow = 7.84) than the experimental value (log Kow= 3.38). This Koc value was used as a worst-case for risk assessment.

[LogKoc: 6.217]