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Adsorption / desorption

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Reference
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.  

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]