Registration Dossier
Registration Dossier
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EC number: 204-420-7 | CAS number: 120-72-9
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017
- 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
- Principles of method if other than guideline:
- QSAR:The LogKoc of Indole was predicted employing two estimation methodologies implemented in EPISuite/KOCWIN program in order to combine them and enhance the reliability of the prediction.
- GLP compliance:
- no
- Key result
- Type:
- log Koc
- Value:
- ca. 2.4 dimensionless
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The LogKoc of Indole was predicted employing two estimation methodologies implemented in EPISuite/KOCWIN program in order to combine them and enhance the reliability of the prediction. In the case of the target Indole, moderate reliable and consistent predictions were provided by the two estimation methodologies. Thus, the final prediction was computed as the arithmetic mean among LogKowbased model prediction and MCI-based model prediction, leading to LogKoc prediction for Indole equal to 2.40 (corresponding to a Koc equal to 246.89 L/Kg). The prediction was assessed as moderate reliable.
- Executive summary:
The LogKoc of Indole was predicted employing two estimation methodologies implemented in EPISuite/KOCWIN program in order to combine them and enhance the reliability of the prediction. In the case of the target Indole, moderate reliable and consistent predictions were provided by the two estimation methodologies. Thus, the final prediction was computed as the arithmetic mean among LogKowbased model prediction and MCI-based model prediction, leading to LogKoc prediction for Indole equal to 2.40 (corresponding to a Koc equal to 246.89 L/Kg). The prediction was assessed as moderate reliable.
Reference
Description of key information
The LogKoc of Indole was predicted employing two estimation methodologies implemented in EPISuite/KOCWIN program in order to combine them and enhance the reliability of the prediction. In the case of the target Indole, moderate reliable and consistent predictions were provided by the two estimation methodologies. Thus, the final prediction was computed as the arithmetic mean among LogKowbased model prediction and MCI-based model prediction, leading to LogKoc prediction for Indole equal to 2.40 (corresponding to a Koc equal to 246.89 L/Kg). The prediction was assessed as moderate reliable.
Key value for chemical safety assessment
- Koc at 20 °C:
- 246.89
Additional information
[LogKoc: 2.4]
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