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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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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:
For detailed description on the model and its applicability, see attached QMRF and QPRF document.
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPISuite v4.1 (2012)
- Model(s) used: KOCWIN v2.00
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification'
GLP compliance:
no
Remarks:
QSAR calculation
Type of method:
other: QSAR calculation
Media:
other: QSAR calculation
Specific details on test material used for the study:
SMILES: O=C(OCCC(C)C)CCC (used for model prediction).
InChI: 1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3 (not used in the model prediction).
Key result
Type:
log Koc
Value:
2.33 dimensionless
Remarks on result:
other: mean value of both methods
Key result
Type:
Koc
Value:
276.5 L/kg
Remarks on result:
other: mean value of both methods
Type:
Koc
Value:
454.1 L/kg
Remarks on result:
other: Koc estimate based on measured Log Kow
Type:
Koc
Value:
98.81 L/kg
Remarks on result:
other: Koc estimate derived from MCI (Molecular Connectivity Index)
Type:
log Koc
Value:
2.66 dimensionless
Remarks on result:
other: Log Koc estimate based on measured Log Kow
Type:
log Koc
Value:
1.99 dimensionless
Remarks on result:
other: Log Koc estimate derived from MCI (Molecular Connectivity Index)
Validity criteria fulfilled:
not applicable
Conclusions:
The adsorption coefficient for Isoamyl butyrate was estimated with KOCWIN (EPIWin). A Koc of 454.1 L/kg and a Koc of 98.81 L/kg were calculated with the log Kow method and the MCI method (Molecular Connectivity Index), respectively. Corresponding log Koc´s were calculated as 2.66 and 1.99, respectively. For further assessments the mean value of the Koc results (mean: 276.5 L/kg) was taken as basis.

Description of key information

Koc: 454.1 L/kg (estimation based on log Kow)

Koc: 98.81 L/kg (MCI)

log Koc: 2.66 (estimation based on log Kow)

log Koc: 1.99 (MCI)

Mean Koc: 276.5 L/kg

Mean log Koc: 2.33

Key value for chemical safety assessment

Koc at 20 °C:
276.5

Additional information

No experimental studies investigating the adsorption/desorption potential of the test substance are available. Therefore, the Koc and the log Koc were calculated using KOCWIN v2.00 based on the Molecular Connectivity Index (MCI) and based on the log Kow. Reliable calculations resulted in Koc values of 454.1 L/kg (estimation based on log Kow) and 98.81 L/kg (MCI) and in corresponding log Koc values of 2.66 (estimation based on log Kow) and 1.99 (MCI) . The mean values of the Koc and log Koc were 276.5 L/kg and 2.44, respectively, indicating that the substance has a low potential to adsorb to organic soil and sediment particles.

[LogKoc: 2.44]