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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2016
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 limited documentation / justification
Justification for type of information:
1. SOFTWARE
EPI (Estimation Programs Interface) Suite

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O=C(O)CCCC(=O)O
Reference:
Composition 0
Qualifier:
no guideline required
Principles of method if other than guideline:
- Software tool(s) used including version: EPI (Estimation Programs Interface) Suite
- Model(s) used: KOCWIN v2.00
GLP compliance:
no
Type of method:
other: MCI method / Kow method
Test material information:
Composition 1
Type:
Koc
Value:
13.36 L/kg
Remarks on result:
other: MCI method
Key result
Type:
log Koc
Value:
1.126 dimensionless
Remarks on result:
other: MCI method
Type:
Koc
Value:
0.989 L/kg
Remarks on result:
other: Kow method
Type:
log Koc
Value:
-0.005 dimensionless
Remarks on result:
other: Kow method
Validity criteria fulfilled:
yes
Conclusions:
The soil adsorption coefficient was found to be Koc = 13.36 L/kg / Log Koc = 1.126 (using the MCI method), and Koc = 0.9893 L/kg / Log Koc = -0.005 (using the Kow method).
Executive summary:

The soil adsorption coefficient of glutaric acid was calculated using KOCWIN v2.00, which is a model available in EPISuite. The soil adsorption coefficient was found to be Koc = 13.36 L/kg / Log Koc = 1.126 (using the MCI method), and Koc = 0.9893 L/kg / Log Koc = -0.005 (using the Kow method).

Description of key information

The soil adsorption coefficient of glutaric acid was calculated using KOCWIN v2.00, which is a model available in EPISuite. The soil adsorption coefficient was found to be Koc = 13.36 L/kg / Log Koc = 1.126 (using the MCI method), and Koc = 0.9893 L/kg / Log Koc = -0.005 (using the Kow method).

Key value for chemical safety assessment

Koc at 20 °C:
0.989

Additional information

KOCWIN uses two different methods to estimate the soil adsorption coefficient (Koc): the Kow Method and the MCI Method. The value obtained using the Kow method was chosen as the key value in this case for the purpose of endpoint fulfillment; this is because the partition coefficient was also estimated using the same model. Both methods give a log Koc value equating to negligible sorption to soil/sediment.

[LogKoc: -0.005]