Registration Dossier
Registration Dossier
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EC number: 237-167-6 | CAS number: 13676-91-0
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2014
- 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:
- 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.
Reference
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]
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