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Environmental fate & pathways

Adsorption / desorption

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Reference
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:
QMRF and QPRF are attached.
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: calculation
Media:
soil
Test temperature:
25 °C
Key result
Type:
Koc
Value:
1 398
Temp.:
25 °C
Remarks on result:
other: MCI method; The substance is within the applicability domain of the model.
Key result
Type:
log Koc
Value:
3.14
Temp.:
25 °C
Remarks on result:
other: MCI method; the substance is within the applicability domain of the model.

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=P(OCC(C)C)(OCC(C)C)OCC(C)C

CHEM  : Phosphoric acid, tris(2-methylpropyl) ester

MOL FOR: C12 H27 O4 P1

MOL WT : 266.32

--------------------------- KOCWIN v2.00 Results ---------------------------

 

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 7.750

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.6396

Fragment Correction(s):

*  OrganoPhosphorus [P=O], aliphatic ..... : -1.4940

Corrected Log Koc .................................. : 3.1457

 

Estimated Koc: 1398 L/kg 

Description of key information

Adsorption of Triisobutyl phosphate to soil/sediment is expected.

Key value for chemical safety assessment

Koc at 20 °C:
1 398

Additional information

No studies investigating the adsorption/desorption behaviour of Triisobutyl phosphate (CAS 126-71-6) are available. Using KOCWIN Program (v2.00), a log Koc value of 3.14 was calculated based on the molecular conductivity index (MCI). The result of the QSAR calculation is considered appropriate as the substance is within the applicability domain of the QSAR model. Based on this information adsorption of triisobutyl phosphate to solid soil is expected.