Fatty acids, C8-10, mixed esters with neopentyl glycol and trimethylolpropane

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption, other

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

Validated QSAR model. However, the component is outside of the domain of the training set (log Kow of the training set: -2.11 - 9.10; log Kow of the component: 9.62). The definite values may not be fully reliable, but indicate a high adsorption potential, which can be taken into account for further assessments. Therefore, it can be assumed that the adsorption potential of the substance is high.

Justification for type of information:

1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

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

Details on test conditions:

For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".

Type:

log Koc

Value:

5.257 L/kg

Temp.:

25 °C

Type:

Koc

Value:

180 600 L/kg

Temp.:

25 °C

Details on results (Batch equilibrium method):

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(OCC(C)(C)COC(=O)CCCCCCCCC)CCCCCCCCC

CHEM  :

MOL FOR: C25 H48 O4

MOL WT : 412.66

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 13.909

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.8506

Fragment Correction(s):

2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939

Corrected Log Koc .................................. : 5.2567

 

Estimated Koc: 1.806e+005 L/kg  <===========

 

Reference 2

Endpoint:

adsorption / desorption, other

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

Validated QSAR model. However, the component is outside of the domain of the training set (log Kow of the training set: -2.11 - 9.10; log Kow of the component: 13.59). The definite values may not be fully reliable, but indicate a high adsorption potential, which can be taken into account for further assessments. Therefore, it can be assumed that the adsorption potential of the substance is high.

Justification for type of information:

1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

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

Details on test conditions:

For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".

Type:

log Koc

Value:

8.653 L/kg

Temp.:

25 °C

Type:

Koc

Value:

44 980 000 L/kg

Temp.:

25 °C

Details on results (Batch equilibrium method):

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC

CHEM  :

MOL FOR: C36 H68 O6

MOL WT : 596.94

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 20.424

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 11.2469

Fragment Correction(s):

2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939

Corrected Log Koc .................................. : 8.6530

 

Estimated Koc: 4.498e+008 L/kg  <===========

Reference 3

Endpoint:

adsorption / desorption, other

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 limited documentation / justification

Justification for type of information:

1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

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

Details on test conditions:

For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".

Type:

log Koc

Value:

4.214 L/kg

Temp.:

25 °C

Remarks on result:

other: based on MCI

Type:

Koc

Value:

16 370 L/kg

Temp.:

25 °C

Remarks on result:

other: based on MCI

Details on results (Batch equilibrium method):

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

 

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(OCC(C)(C)COC(=O)CCCCCCC)CCCCCCC

CHEM  :

MOL FOR: C21 H40 O4

MOL WT : 356.55

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 11.909

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.8080

Fragment Correction(s):

2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939

Corrected Log Koc .................................. : 4.2141

 

Estimated Koc: 1.637e+004 L/kg  <===========

Reference 4

Endpoint:

adsorption / desorption, other

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

Validated QSAR model. However, the component is outside of the domain of the training set (log Kow of the training set: -2.11 - 9.10; log Kow of the component: 10.64). The definite values may not be fully reliable, but indicate a high adsorption potential, which can be taken into account for further assessments. Therefore, it can be assumed that the adsorption potential of the substance is high.

Justification for type of information:

1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

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

Details on test conditions:

For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".

Type:

log Koc

Value:

7.089 L/kg

Temp.:

25 °C

Type:

Koc

Value:

12 280 000 L/kg

Temp.:

25 °C

Details on results (Batch equilibrium method):

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC

CHEM  :

MOL FOR: C30 H56 O6

MOL WT : 512.78

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 17.424

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.6830

Fragment Correction(s):

2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939

Corrected Log Koc .................................. : 7.0891

 

Estimated Koc: 1.228e+007 L/kg  <===========

Description of key information

log Koc: 4.2 - > 5 (KOCWIN v2.00)

Additional information

No experimental studies investigating the adsorption/desorption potential of Fatty acids, C8-10 (even numbered), diesters with neopentyl glycol and di- and triesters with trimethylolpropane (CAS 97281-24-8) are available. Therefore, the log Koc values were calculated using KOCWIN v2.00 based on the Molecular Connectivity Index (MCI). The model has no universally accepted definition of the model domain, but since three out of four components of the UVCB substance are outside the log Kow range of the training set of the MCI, the results should be taken with caution. However, the result with the smallest component of the UVCB substance (C8 fatty acid, neopentylglycol) is within the training set of the model indicating a high potential for adsorption (log Koc: 4.2 L/kg). The (Q)SAR for the larger components indicates an even higher log Koc > 5. This is also to be expected since adsorption to organic matter is correlated with lipophilicity which increases with the degree of esterification and the C-chain lengths of the fatty acids. 

In conclusion, the model indicates a high potential for adsorption of Fatty acids, C8-10 (even numbered), diesters with neopentyl glycol and di- and triesters with trimethylolpropane.