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Endpoint:
adsorption / desorption
Remarks:
adsorption
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, 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: 10.10). 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:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. 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:
Koc
Value:
10 869 260.56
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
Type:
log Koc
Value:
7.04
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
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".

Result refers to the uncharged molecule.

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(CCCCCCCCCCCCCCC)OCC(O)COC(=O)CCCCCCCCCCCCCCCO=C(O)C(O)(CC(=O)O)CC

        (=O)O

CHEM  :

                Koc may be sensitive to pH!

MOL WT : 760.05

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 25.496

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 13.8908

        Fragment Correction(s):

                 *  Organic Acid (-CO-OH) ............... : -1.6249

                 2  Aliphatic Alcohol (-C-OH) ........... : -2.6358

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

        Corrected Log Koc .................................. : 7.0362

 

                        Estimated Koc: 1.087e+007 L/kg  <===========

Endpoint:
adsorption / desorption
Remarks:
adsorption
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, 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: 29.44). 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:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. 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:
Koc
Value:
17 378 008 280 000 000 000
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
Type:
log Koc
Value:
20.24
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
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".

Result refers to the uncharged molecule.

KOCWIN Program (v2.00) Results:

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

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

Koc may be sensitive to pH!

MOL WT : 1398.11

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 48.291

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 25.7742

        Fragment Correction(s):

                 *  Organic Acid (-CO-OH) ............... : -1.6249

                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179

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

        Corrected Log Koc .................................. : 20.2375

 

                        Estimated Koc: 1e+010 L/kg  <===========

Endpoint:
adsorption / desorption
Remarks:
adsorption
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, 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: 36.44). 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:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. 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:
Koc
Value:
512 861 384 000 000 022 177 382 400
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
Type:
log Koc
Value:
26.71
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
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".

Result refers to the uncharged molecule.

KOCWIN Program (v2.00) Results:

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

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

CHEM  :

MOL FOR: C105 H186 O18

MOL WT : 1736.64

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 60.117

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 31.9389

        Fragment Correction(s):

                 2  Aliphatic Alcohol (-C-OH) ........... : -2.6358

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

        Corrected Log Koc .................................. : 26.7091

 

                        Estimated Koc: 1e+010 L/kg  <===========

Endpoint:
adsorption / desorption
Remarks:
adsorption
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:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. 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:
Koc
Value:
321
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
Type:
log Koc
Value:
2.507
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
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".

Result refers to the uncharged molecule.

KOCWIN Program (v2.00) Results:

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

SMILES : OCC(O)COC(=O)CCCCCCCCCCCCCCC

CHEM  :

MOL FOR: C19 H38 O4

MOL WT : 330.51

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 11.202

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.4394

        Fragment Correction(s):

                 2  Aliphatic Alcohol (-C-OH) ........... : -2.6358

                 1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

        Corrected Log Koc .................................. : 2.5066

 

                        Estimated Koc: 321 L/kg  <===========

Endpoint:
adsorption / desorption
Remarks:
adsorption
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, 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: 11.80). 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:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. 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:
Koc
Value:
1 218 708 949
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
Type:
log Koc
Value:
9.09
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
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".

Result refers to the uncharged molecule.

KOCWIN Program (v2.00) Results:

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

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

        CCCCCCCC=CCC=CCCCCC

CHEM  :

                Koc may be sensitive to pH!

MOL WT : 865.17

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 29.428

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 15.9405

        Fragment Correction(s):

                 *  Organic Acid (-CO-OH) ............... : -1.6249

                 2  Aliphatic Alcohol (-C-OH) ........... : -2.6358

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

        Corrected Log Koc .................................. : 9.0859

 

                        Estimated Koc: 1.219e+009 L/kg  <===========

Endpoint:
adsorption / desorption
Remarks:
adsorption
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, 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: 18.50). 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:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. 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:
Koc
Value:
75 857 757 500 000 000
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
Type:
log Koc
Value:
16.88
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
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".

Result refers to the uncharged molecule.

KOCWIN Program (v2.00) Results:

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

SMILES : CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CC(O)(CC(=O)OCC(O)COC(=O)CCCCCCC

        C=CCC=CCCCCC)C(=O)OCC(O)COC(=O)CCCCCCCC=CCC=CCCCCC

CHEM  :

MOL FOR: C69 H116 O16

MOL WT : 1201.68

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 41.253

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 22.1052

        Fragment Correction(s):

                 2  Aliphatic Alcohol (-C-OH) ........... : -2.6358

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

        Corrected Log Koc .................................. : 16.8755

 

                        Estimated Koc: 1e+010 L/kg  <===========

Description of key information

No experimental studies investigating the adsorption/desorption potential of Glycerides, C16-18 and C18-unsatd. mono- and di-, citrates (CAS 91052-16-3) are available. As the substance is composed of different homologues, the log Koc values were calculated for representative components using KOCWIN v2.00 based on the Molecular Connectivity Index (MCI) (Müller, 2016). The model has no universally accepted definition of model domain, but since only one component is within the log Kow range of the training set of the MCI model, the results should be taken with caution. The definite values may not be fully reliable, but mainly indicates a high adsorption potential, which is also to be expected based on the high log Kow. The smallest component (monoglyceride, C16:0 fatty acid) is within the training set of the model and the log Koc of 2.51 shows a low potential for adsorption. However, the overall potential for adsorption of the substance is expected to be high since the remaining components of the substance indicate a high adsorption potential (log Koc > 5). This is also expected based on the chemical structure of the substance. The log Koc increases with the length of the fatty acid chain.

Key value for chemical safety assessment

Additional information