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Environmental fate & pathways

Adsorption / desorption

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Endpoint:
adsorption / desorption, other
Remarks:
QSAR
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
1. SOFTWARE
: EPISUITE, Biowin


2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: Smiles
Principles of method if other than guideline:
QSAR prediction - EPISUITE, including KOCWIN
Specific details on test material used for the study:
SMILES : O=C(CCCCCCCC=CCCCCCCCC)OCC(C)O
Chemical name : Propoxylated Oleic Acid
Molecular formula: C21 H40 O3
MOL
Computational methods:
QSAR method: EPISUITE, including KOCWIN.

Adsorption coefficient estimated using two different methods:
- Molecular Connectivity Index (MCI) method
- KOCWIN method, based on a Log Kow of 6.69

See attached documentation for further details
Type:
Koc
Value:
11 620 L/kg
Remarks on result:
other: estimated using the First Order Molecular Connectivity Index method
Type:
log Koc
Value:
4.065 dimensionless
Remarks on result:
other: estimated using the First Order Molecular Connectivity Index method
Type:
Koc
Value:
37 530 L/kg
Remarks on result:
other: Estimated using the Kowwin estimate method
Type:
log Koc
Value:
4.574 dimensionless
Remarks on result:
other: Estimated using the Kowwin estimate method
Validity criteria fulfilled:
not applicable
Executive summary:

The adsorption potential of propoxylated palm oil was estimated using the QSAR program, EPISUITE. Two approaches are modelled in the EPISUITE program, one based on the Molecular Connectivity Method and the other on the KOCWIN method.

The adsorption of propoxylated palm oil, assuming propoxylation of the oleic acid, is estimated with a Log Koc of between 4.07 and 4.57 and a Koc of between 11,620 and 37530 L/Kg.

Endpoint:
adsorption / desorption, other
Remarks:
QSAR
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
1. SOFTWARE : EPISUITE, Biowin


2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: Smiles

Principles of method if other than guideline:
QSAR prediction - EPISUITE, including KOCWIN
Specific details on test material used for the study:
SMILES : O=C(CCCCCCCCCCCCCCC)OCC(C)O
Chemistry : Propoxylated Palmitic Acid
Molecular formula: C19 H38 O3
MOL WT : 314.51
Computational methods:
QSAR method: EPISUITE, including KOCWIN.

Adsorption coefficient estimated using two different methods:
- Molecular Connectivity Index (MCI) method
- KOCWIN method, based on a Log Kow of 6.69

See attached documentation for further details
Key result
Type:
Koc
Value:
3 500 L/kg
Remarks on result:
other: Based on Molecular Connectivity Index
Type:
log Koc
Value:
4.149 dimensionless
Remarks on result:
other: Based on the Kowwin estimate method
Key result
Type:
Koc
Value:
14 080 L/kg
Remarks on result:
other: Based on the Kowwin estimate method
Type:
log Koc
Value:
3.54 dimensionless
Remarks on result:
other: based on Molecular Connectivity Index
Validity criteria fulfilled:
not applicable
Conclusions:
The adsorption of propoxylated palm oil, assuming propoxylation of the palmitic acid, is estimated with a Log Koc of between 3.54 and 4.1485 and a Koc of between 3500 and 14080 L/Kg.
Executive summary:

The adsorption potential of propoxylated palm oil was estimated using the QSAR program, EPISUITE. Two approaches are modelled in the EPISUITE program, one based on the Molecular Connectivity Method and the other on the KOCWIN method.

The adsorption of propoxylated palm oil, assuming propoxylation of the palmitic acid, is estimated with a Log Koc of between 3.54 and 4.1485 and a Koc of between 3500 and 14080 L/Kg.

Description of key information

The adsorption of propoxylated palm oil, is estimated with a Log Koc of between 3.54 and 4.57 and a Koc of between 3500 and 37530 L/Kg.

Key value for chemical safety assessment

Additional information

The adsorption potential of propoxylated palm oil was estimated using the QSAR program, EPISUITE. Because the palm oil is made up of muliple fatty acids, predominantly oleic acid and palmitic acid, and the level of propoxylation may vary between the acids, the number of propoxylation steps may vary. To account for this the QSAR model has been run twice, once for the single propoxylation of the oleic acid and the other for the single propoxylation of the palmitic acid. This enabled determination of the range of the potential adsorption coefficients.

 

For both the oleic and palmitic acid the adsorption coefficients were estimated using two approaches in EPISUITE, the Molecular Connectivity Method and the other on the KOCWIN method.

The adsorption of propoxylated palm oil, assuming propoxylation of the palmitic acid, is estimated with a Log Koc of between 3.54 and 4.1485 and a Koc of between 3500 and 14080 L/Kg.

The adsorption of propoxylated palm oil, assuming propoxylation of the oleic acid, is estimated with a Log Koc of between 4.07 and 4.57 and a Koc of between

11,620 and 37530 L/Kg.