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Registration Dossier
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EC number: 947-716-8 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- For detailed description on the model and its applicability, see attached QMRF and QPRF document.
- Principles of method if other than guideline:
- Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
- Type:
- log Koc
- Value:
- 3.18 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Estimate from MCI
- Type:
- log Koc
- Value:
- 3.64 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Estimate from log Kow
- Type:
- Koc
- Value:
- 1 500 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Estimate from MCI
- Type:
- Koc
- Value:
- 4 409 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Estimate from log Kow
- Conclusions:
- The substance fits into the applicability domain of the (Q)SAR model. The prediction is valid and can be used for classification and risk assessment. The calculated mean arithmetic mean log Koc was 3.41 (Koc = 2954.5 L/kg).
Reference
As no single computational model could be identified which would fit completely to the substance, the log Koc of the substance was calculated as the arithmetic mean of the data generated by two individual QSAR approaches. The QSAR model using the log Kow as input parameter was based on the experimentally determined log Kow of 5.66 (25 °C, pH 5.7, OECD 123).
Method |
Type |
Value |
Estimate from MCI |
log Koc |
3.1762 |
|
Koc |
1500 L/kg |
Estimate from log Kow |
log Koc |
3.6444 |
|
Koc |
4409 L/kg |
Arithmetic mean |
log Koc |
3.4103 |
|
Koc |
2954.5 L/kg |
The resulting arithmetic mean log Koc was 3.41 with a corresponding Koc of 2954.5 L/kg.
Description of key information
log Koc = 3.18 (KOCWIN v2.0, MCI method)
log Koc = 3.64 (KOCWIN v2.0, log Kow method)
log Koc = 3.41 (arithmetic mean, KOCWIN v2.0)
Key value for chemical safety assessment
- Koc at 20 °C:
- 2 954.5
Additional information
The log Koc was calculated by the KOCWIN v2.00 model in EPISuite v4.11, using both the Molecular Connectivity Index (MCI) method and the log Kow based method.
The molecular weight and log Kow of the substance fell within the applicability domain of the models and contained no fragments, which were not represented in the model training set. The estimated log Koc values are 3.18 (Koc = 1500 L/kg, MCI estimate) and 3.64 (Koc = 4409 L/kg, log Kow estimate), resulting in an arithmetic mean log Koc of 3.41 (Koc = 2954.5 L/kg). This result indicates that the substance has a potential for sorption to sediment and soil.
[LogKoc: 3.41]
[LogKoc: 3.47]
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