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EC number: 701-396-4 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- 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
- 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".
- Key result
- Sample No.:
- #1
- Type:
- Koc
- Remarks:
- constituent 1
- Value:
- 1 134 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: log Pow based estimate
- Key result
- Sample No.:
- #1
- Type:
- log Koc
- Remarks:
- constituent 1
- Value:
- 3.05 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: log Pow based estimate
- Key result
- Sample No.:
- #2
- Type:
- Koc
- Remarks:
- constituent 2
- Value:
- 171.3 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: log Pow based estimate
- Key result
- Sample No.:
- #2
- Type:
- log Koc
- Remarks:
- constituent 2
- Value:
- 2.23 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: log Pow based estimate
- Key result
- Sample No.:
- #3
- Type:
- Koc
- Remarks:
- constituent 3
- Value:
- 42 600 000 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: log Pow based estimate
- Key result
- Sample No.:
- #3
- Type:
- log Koc
- Remarks:
- constituent 3
- Value:
- 7.63 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: log Pow based estimate
- Details on results (HPLC method):
- For detailed description on on the prediction see "Any other information on results".
- Endpoint:
- adsorption / desorption, other
- 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
- 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".
- Key result
- Sample No.:
- #1
- Type:
- Koc
- Remarks:
- constituent 1
- Value:
- 2 133 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Key result
- Sample No.:
- #1
- Type:
- log Koc
- Remarks:
- constituent 1
- Value:
- 3.33 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Key result
- Sample No.:
- #2
- Type:
- Koc
- Remarks:
- constituent 2
- Value:
- 5 074 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Key result
- Sample No.:
- #2
- Type:
- log Koc
- Remarks:
- constituent 2
- Value:
- 3.71 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Key result
- Sample No.:
- #3
- Type:
- Koc
- Remarks:
- constituent 3
- Value:
- 7 144 000 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Key result
- Sample No.:
- #3
- Type:
- log Koc
- Value:
- 6.85 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Details on results (Batch equilibrium method):
- For detailed description on on the prediction see "Any other information on results".
Referenceopen allclose all
Component 1: Isooctadecanoic acid, monoester with diglycerol
SMILES : OC(COCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C)CO CHEM :
MOL FOR: C24 H48 O6
MOL WT : 432.65
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 5.62
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.0337
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229
1 Ether, aliphatic (-C-O-C-) .......... : -0.0906
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656
Corrected Log Koc .................................. : 3.0546
Estimated Koc: 1134 L/kg <===========
Component 2: Isooctadecanoic acid, monoester with triglycerol
SMILES : OC(COCC(O)COCC(O)CO)COC(=O)CCCCCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C27 H54 O8
MOL WT : 506.73
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 4.30
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.3036
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229
2 Ether, aliphatic (-C-O-C-) .......... : -0.1812
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656
Corrected Log Koc .................................. : 2.2339
Estimated Koc: 171.3 L/kg <===========
Component 3: Isooctadecanoic acid, diester with diglycerol
OC(COCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C42 H82 O7
MOL WT : 699.12
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 14.01
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 8.6745
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229
1 Ether, aliphatic (-C-O-C-) .......... : -0.0906
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc .................................. : 7.6298
Estimated Koc: 4.264e+007 L/kg <===========
Result refers to the uncharged molecule.
Component 1: Isooctadecanoic acid, monoester with diglycerol
SMILES : OC(COCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C)CO
CHEM :
MOL FOR: C24 H48 O6
MOL WT : 432.65
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.452
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.1334
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 3.3290
Estimated Koc: 2133 L/kg <===========
Component 2: Isooctadecanoic acid, monoester with triglycerol
SMILES : OC(COCC(O)COCC(O)CO)COC(=O)CCCCCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C27 H54 O8
MOL WT : 506.73
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 16.845
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.3813
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
2 Ether, aliphatic (-C-O-C-) .......... : -1.7432
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 3.7054
Estimated Koc: 5074 L/kg <===========
Component 3: Isooctadecanoic acid, diester with diglycerol
SMILES : OC(COCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C42 H82 O7
MOL WT : 699.12
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 23.701
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 12.9553
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 6.8539
Estimated Koc: 7.144e+006 L/kg <===========
Description of key information
log Koc: 3.33 – 6.85 (KOCWIN v2.00, MCI)
Key value for chemical safety assessment
Additional information
No experimental studies investigating the adsorption/desorption potential of Polyaldo 2-1-IS (CAS 73296-86-3) are available. Therefore, the log Koc was calculated by a QSAR approach, using the KOCWIN v2.00 model based on the Molecular Connectivity Index (MCI) and the log Kow method.
Since the substance is a UVCB, calculations were performed for its three main constituents. Not all constituents were within the log Kow range and/or the structural domain of the training set of both models. Therefore, the results can serve as a rough estimate but have to be interpreted cautiously. The obtained Koc values for the three constituents ranged from 3.33 - 6.85 (MCI) and from 2.23 - 7.63 (log Pow). The models suggest a low to moderate potential for adsorption for the two constituents Isooctadecanoic acid, monoester with di- and triglycerol (C24 H48 O6 and C27 H54 O8) and a high potential for adsorption of the third constituent Isooctadecanoic acid, diester with diglycerol (C42 H82 O7). The two monoester components are within the applicability domain of the model indicating a low to moderate potential for adsorption. Even though the diester component is not within the applicability domain it supports the general assumption that substances with increasing log Pow and molecular weight have an increased potential for adsorption.
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