Glycerides, tallow sesqui-, hydrogenated, propoxylated

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

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

3. 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(CCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(C)CO
Chemistry:
Molecular formula: C40 H78 O6
Molecular weight: 655.06

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 6.2

See attached documentation for further details

Key result

Type:

Koc

Value:

36 310 000 L/kg

Remarks on result:

other: Based on Molecular Connectivity Index

Type:

log Koc

Value:

7.56 dimensionless

Remarks on result:

other: Based on Molecular Connectivity Index

Key result

Type:

Koc

Value:

5 264 L/kg

Remarks on result:

other: Based on Kowwin estimate method

Type:

log Koc

Value:

3.721 dimensionless

Remarks on result:

other: Based on Kowwin estimate method

Validity criteria fulfilled:

not applicable

Conclusions:

The adsorption of glycerine monostearate propoxylate structure 2 (high molecular weight) is estimated with a Log Koc of between 3.7213 and 7.5600 and a Koc of between 5264 and 3.631E07 L/kg

Executive summary:

The adsorption potential of glycerine monostearate propoxylate structure 1 (low molecular weight) was estimated using the QSAR program, EPISUITE.  Two approaches were modelled in the EPISUITE program, one based on the Molecular Connectivity Method and the other on the KOCWIN method.

The adsorption of glycerine monostearate propoxylate structure 2 (high molecular weight) is estimated with a Log Koc of between 3.7213 and 7.5600 and a Koc of between 5264 and 3.631E07 L/kg

Reference 2

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

3. 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(CCCCCCCCCCCCCCCCC)OCC(O)COCC(C)O
Chemistry:
Molecular formula: C24 H48 O5
Mol wt: 416.65

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 6.2

See attached documentation for further details

Key result

Type:

Koc

Value:

1 330 L/kg

Remarks on result:

other: Based on Molecular Connectivity Index

Type:

log Koc

Value:

3.124 dimensionless

Remarks on result:

other: Based on Molecular Connectivity Index

Key result

Type:

Koc

Value:

2 374 L/kg

Remarks on result:

other: Based on KOCWIN estimate method

Type:

log Koc

Value:

3.375 dimensionless

Remarks on result:

other: Based on KOCWIN estimate method

Validity criteria fulfilled:

not applicable

Conclusions:

The adsorption of glycerine monostearate propoxylate structure 1 (low molecular weight) is estimated with a Log Koc of between 3.1237 and 3.3754 and a Koc of between 1330 and 2374 L/kg

Executive summary:

The adsorption potential of glycerine monostearate propoxylate structure 1 (low molecular weight) was estimated using the QSAR program, EPISUITE.  Two approaches were modelled in the EPISUITE program, one based on the Molecular Connectivity Method and the other on the KOCWIN method.

The adsorption of glycerine monostearate propoxylate structure 1 (low molecular weight) is estimated with a Log Koc of between 3.1237 and 3.3754 and a Koc of between 1330 and 2374 L/kg

Description of key information

The adsorption of glycerine monostearate propoxylate was estimated with a Log Koc of between 3.12 and 7.56 and a Koc of between 1330 and 3.631E07 L/kg.

The adsorption potential of glycerine monostearate propoxylate was estimated using the QSAR program, EPISUITE. The test substance glycerine monostearate propoxylate can be classed as a substance of unknown or variable composition. To account for this, the QSAR model was run twice, once using a low molecular weight structure and the other using a high molecular weight structure. This enabled determination of the range of potential adsorption coefficients.

Both the low and the high molecular weight estimations were conducted using two approaches in EPISUITE; the Molecular Connectivity Index (MCI) and the KOCWIN method.

The adsorption of low molecular weight glycerine monostearate propoxylate is estimated with a Log Kow of between 3.12 and 3.38 and a Koc of between 1330 and 2374 L/kg.

The adsorption of high molecular weight glycerine monostearate propoxylate is estimated with a Log Kow of between 3.72 and 7.56 and a Koc of between 5264 and 3.631E07 L/kg.