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EC number: 949-820-9 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- 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
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under ‘attached background material section’ for QPRFincludig domain evaluation.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance ‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’is a UVCB constituting about 2-6% Glycerides, vegetable-oil, mono- and di-, 5-8% Fatty acids, vegetable-oil, 9-15% Fatty acids, vegetable-oil, Me esters, 15-55% Squalene, 5-8% Vitamin E, 12-20% Plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% Long chain hydrocarbons (C27 and C33 or C34), the Koc values were estimated for the individual major components using the MCI (Molecular Connectivity Index) approach and Log Kow method of the KOCWIN v2.00 program.
- Computational methods:
- Since the test substance is a UVCB constituting about 2-6% Glycerides, vegetable-oil, mono- and di-, 5-8% Fatty acids, vegetable-oil, 9-15% Fatty acids, vegetable-oil, Me esters, 15-55% Squalene, 5-8% Vitamin E, 12-20% Plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% Long chain hydrocarbons (C27 and C33 or C34), the Koc values were estimated for the individual major components using the MCI (Molecular Connectivity Index) approach and Log Kow method of the KOCWIN v2.00 program.
- Key result
- Type:
- log Koc
- Remarks:
- Using MCI method of KOCWIN v.2.01
- Value:
- ca. 1.46 - ca. 10 dimensionless
- Remarks on result:
- other: QSAR estimation
- Key result
- Type:
- log Koc
- Remarks:
- Using Log Kow method of KOCWIN v.2.01
- Value:
- ca. 2.07 - ca. 14.04 dimensionless
- Remarks on result:
- other: QSAR estimation
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The estimated log Koc of the individual constituents ranged from 1.46 to 10 using the MCI method and from 2.07 to 14.04 using the log Kow method of KOCWIN v.2.01.
- Executive summary:
The soil adsorption coefficient (Koc) value for the test substance, ‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ was estimated using the MCI (Molecular Connectivity Index) approach and log Kow-based method of the KOCWIN v2.01 program (EPI SuiteTM v4.11). Since the test substance is a UVCB constituting about 2-6% glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the Koc values were estimated for the individual substances representative of the major components. SMILES codes were used as the input parameter for the log Koc estimation for the individual constituents. The estimated log Koc of the individual constituents ranged from 1.46 to 10 using the MCI method and from 2.07 to 14.04 using the log Kow method (US EPA, 2019). This range of log Koc indicates very strong sorption to soil / sediment and negligible migration to ground water (US EPA, 2012). Not all constituents meet the structural fragments domain criteria, log Kow and molecular weight descriptors domain criteria as defined in the KOCWIN user guide of EPI Suite TM. Therefore, the overall log Koc predictions for the test substance from KOCWIN v2.01 model of EPISuite can be considered to be reliable with moderate confidence.
- Endpoint:
- adsorption / desorption: screening
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- other:
Referenceopen allclose all
Results
Category name of constituents |
Constituent name* |
Koc (MCI) |
Log Koc (MCI) |
Domain evaluation (MCI method) |
Koc (Log Kow based) |
Log Koc (Log Kow based) |
Domain evaluation (Log Kow method) |
Glycerides, vegetable-oil |
Trioctanoin |
2.30E+06 |
6.36 |
ID - MW &StructuralFragments |
7.63E+05 |
5.88 |
ID - MW & Structural Fragments, OD - Log Kow |
Tristearin |
1.00E+10 |
10.00 |
OD - MW, ID -StructuralFragments |
1.09E+14 |
14.04 |
OD - MW and Log Kow, ID - Structural Fragments |
|
Triolein |
1.00E+10 |
10.00 |
OD - MW, ID -StructuralFragments |
4.75E+13 |
13.68 |
OD - MW and Log Kow, ID - Structural Fragments |
|
Glycerides, vegetable-oil, mono- and di- |
Glycerol 1,3-dilaurate |
6.58E+04 |
4.82 |
ID - MW &StructuralFragments |
2.89E+05 |
5.46 |
ID - MW & Structural Fragments, OD - Log Kow |
Glycerol monolaurate |
29.11 |
1.46 |
ID - MW, OD - Structural Fragments (1 out of 2 fragments (Aliphatic alcohol (-C-OH)) |
116.6 |
2.07 |
ID - MW and Log Kow, Structural fragment (OD) - 1 out of 2 fragments (Aliphatic Alcohol (-C-OH)) |
|
Fatty acids, vegetable-oil |
Lauric acid |
319.3 |
2.50 |
ID - MW &StructuralFragments |
501.3 |
2.70 |
ID - MW, Log Kow & Structural Fragments |
Fatty acids, vegetable-oil, Me esters |
Methyl caprylate |
117.5 |
2.07 |
ID - MW &StructuralFragments |
496.5 |
2.70 |
ID - MW, Log Kow & Structural Fragments |
Methyl stearate |
4.75E+04 |
4.68 |
ID - MW &StructuralFragments |
3.01E+05 |
5.48 |
ID - MW, Log Kow & Structural Fragments |
|
Methyl oleate |
4.75E+04 |
4.68 |
ID - MW &StructuralFragments |
9.56E+04 |
4.98 |
ID - MW, Log Kow & Structural Fragments |
|
Squalene |
Squalene |
1.01E+08 |
8.00 |
ID - MW & NoStructuralFragments correction |
1.80E+12 |
12.25 |
OD - Log Kow, ID - MW & No Structural Fragments correction |
Vitamin E |
alpha-tocopherol |
1.51E+07 |
7.18 |
ID - MW &StructuralFragments |
3.81E+07 |
7.58 |
OD - Log Kow, ID - MW & Structural Fragments |
Plant sterols and plant sterol esters (which will hydrolyse to plant sterols) |
beta-sitosterol (as sterol) |
4.85E+06 |
6.69 |
ID - MW &StructuralFragments |
7.10E+05 |
5.85 |
OD - Log Kow, ID - MW & Structural Fragments |
beta-sitosterol (as sterol ester) |
4.85E+06 |
6.69 |
ID - MW &StructuralFragments |
7.10E+05 |
5.85 |
OD - Log Kow, ID - MW & Structural Fragments |
|
Long chain hydrocarbons (C27 and C33 or C34) |
2,6,10,15,19,23‐hexamethyltetracosane |
1.01E+08 |
8.00 |
ID - MW & NoStructuralFragments correction |
4.98E+12 |
12.70 |
OD - Log Kow, ID - MW & No Structural Fragments correction |
Heptane |
Heptane |
239.7 |
2.38 |
ID - MW & NoStructuralFragments correction |
1.11E+04 |
4.04 |
ID - MW, Log Kow & No Structural Fragments correction |
ID - in domain, OD - out domain, MW - molecular weight, Log kow - partition co-efficient
* Representative structures for each category of constituents has been considered for the QSAR modelling
| Koc | ||
| SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC | ||
| CHEM : | ||
| MOL FOR: C27 H50 O6 | Domain evaluation | MW (Training set) |
| MOL WT : 470.70 | ID | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 16.028 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.9550 | ||
| Fragment Correction(s): | ||
| 2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939 | ID | 2 |
| Corrected Log Koc .................................. : 6.3611 | ||
| Estimated Koc: 2.297e+006 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (Kowwin estimate) ......................... : 9.20 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.0139 | ||
| Fragment Correction(s): | ||
| 2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312 | ID | 2 |
| Corrected Log Koc .................................. : 5.8827 | ||
| Estimated Koc: 7.633e+005 L/kg <=========== | ||
| SMILES : O=C(CCCCCCCCCCCCCCCCC)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC | ||
| CCCCC | ||
| CHEM : | ||
| MOL FOR: C57 H110 O6 | Domain evaluation | MW (Training set) |
| MOL WT : 891.51 | OD | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 31.028 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 16.7745 | ||
| Fragment Correction(s): | ||
| 2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939 | ID | 2 |
| Corrected Log Koc .................................. : 14.1806 | ||
| Estimated Koc: 1e+010 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (Kowwin estimate) ......................... : 23.94 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 14.1670 | ||
| Fragment Correction(s): | ||
| 2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312 | ID | 2 |
| Corrected Log Koc .................................. : 14.0358 | ||
| Estimated Koc: 1.086e+014 L/kg <=========== | ||
| SMILES : O=C(OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=C | ||
| CCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C57 H104 O6 | Domain evaluation | MW (Training set) |
| MOL WT : 885.46 | OD | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 31.028 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 16.7745 | ||
| Fragment Correction(s): | ||
| 2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939 | ID | 2 |
| Corrected Log Koc .................................. : 14.1806 | ||
| Estimated Koc: 1e+010 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (Kowwin estimate) ......................... : 23.29 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 13.8075 | ||
| Fragment Correction(s): | ||
| 2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312 | ID | 2 |
| Corrected Log Koc .................................. : 13.6763 | ||
| Estimated Koc: 4.746e+013 L/kg <=========== | ||
| SMILES : CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C27 H52 O5 | Domain evaluation | MW (Training set) |
| MOL WT : 456.71 | ID | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 15.596 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.7299 | ||
| Fragment Correction(s): | ||
| 1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 | ID | 1 |
| 2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939 | ID | 2 |
| Corrected Log Koc .................................. : 4.8180 | ||
| Estimated Koc: 6.577e+004 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (Kowwin estimate) ......................... : 9.18 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.0028 | ||
| Fragment Correction(s): | ||
| 1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 | ID | 1 |
| 2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312 | ID | 2 |
| Corrected Log Koc .................................. : 5.4602 | ||
| Estimated Koc: 2.885e+005 L/kg <=========== | ||
| SMILES : CCCCCCCCCCCC(=O)OCC(O)CO | ||
| CHEM : | ||
| MOL FOR: C15 H30 O4 | Domain evaluation | MW (Training set) |
| MOL WT : 274.40 | ID | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 9.202 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.3968 | ||
| Fragment Correction(s): | ||
| 2 Aliphatic Alcohol (-C-OH) ........... : -2.6358 | OD | 1 |
| 1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970 | ID | 2 |
| Corrected Log Koc .................................. : 1.4640 | ||
| Estimated Koc: 29.11 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (Kowwin estimate) ......................... : 3.67 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.9551 | ||
| Fragment Correction(s): | ||
| 2 Aliphatic Alcohol (-C-OH) ........... : -0.8229 | OD | 1 |
| 1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656 | ID | 2 |
| Corrected Log Koc .................................. : 2.0666 | ||
| Estimated Koc: 116.6 L/kg <=========== | ||
| SMILES : CCCCCCCCCCCC(=O)O | ||
| CHEM : | ||
| MOL FOR: C12 H24 O2 | Domain evaluation | MW (Training set) |
| MW - 200.32 | ID | 665.02 |
| Koc may be sensitive to pH! | ||
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 6.770 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.1290 | ||
| Fragment Correction(s): | ||
| * Organic Acid (-CO-OH) ............... : -1.6249 | ID | 1 |
| Corrected Log Koc .................................. : 2.5042 | ||
| Estimated Koc: 319.3 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (experimental DB) ......................... : 4.60 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.4695 | ||
| Fragment Correction(s): | ||
| * Organic Acid (-CO-OH) ............... : -0.7694 | ID | 1 |
| Corrected Log Koc .................................. : 2.7001 | ||
| Estimated Koc: 501.3 L/kg <=========== | ||
| ******************************************************************** | ||
| * NOTE: * | ||
| * The Koc of this structure may be sensitive to pH! The estimated * | ||
| * Koc represents a best-fit to the majority of experimental values * | ||
| * however, the Koc may vary significantly with pH. * | ||
| ******************************************************************** | ||
| SMILES : CCCCCCCC(=O)OC | ||
| CHEM : | ||
| MOL FOR: C9 H18 O2 | Domain evaluation | MW (Training set) |
| MOL WT : 158.24 | ID | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 5.308 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.3669 | ||
| Fragment Correction(s): | ||
| 1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970 | ID | 2 |
| Corrected Log Koc .................................. : 2.0699 | ||
| Estimated Koc: 117.5 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (Kowwin estimate) ......................... : 3.32 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.7615 | ||
| Fragment Correction(s): | ||
| 1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656 | ID | 2 |
| Corrected Log Koc .................................. : 2.6959 | ||
| Estimated Koc: 496.5 L/kg <=========== | ||
| SMILES : CCCCCCCCCCCCCCCCCC(=O)OC | ||
| CHEM : | ||
| MOL FOR: C19 H38 O2 | Domain evaluation | MW (Training set) |
| MOL WT : 298.51 | ID | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 10.308 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.9734 | ||
| Fragment Correction(s): | ||
| 1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970 | ID | 2 |
| Corrected Log Koc .................................. : 4.6764 | ||
| Estimated Koc: 4.747e+004 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (experimental DB) ......................... : 8.35 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.5437 | ||
| Fragment Correction(s): | ||
| 1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656 | ID | 2 |
| Corrected Log Koc .................................. : 5.4781 | ||
| Estimated Koc: 3.007e+005 L/kg <=========== | ||
| SMILES : CCCCCCCCC=CCCCCCCCC(=O)OC | ||
| CHEM : | ||
| MOL FOR: C19 H36 O2 | Domain evaluation | MW (Training set) |
| MOL WT : 296.50 | ID | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 10.308 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.9734 | ||
| Fragment Correction(s): | ||
| 1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970 | ID | 2 |
| Corrected Log Koc .................................. : 4.6764 | ||
| Estimated Koc: 4.747e+004 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (experimental DB) ......................... : 7.45 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.0459 | ||
| Fragment Correction(s): | ||
| 1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656 | ID | 2 |
| Corrected Log Koc .................................. : 4.9803 | ||
| Estimated Koc: 9.557e+004 L/kg <=========== | ||
| SMILES : CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C | ||
| CHEM : | ||
| MOL FOR: C30 H50 | Domain evaluation | MW (Training set) |
| MOL WT : 410.73 | ID | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 14.201 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.0029 | ||
| Fragment Correction(s) --> NONE : --- | ||
| Corrected Log Koc .................................. : 8.0029 | ||
| Estimated Koc: 1.007e+008 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (Kowwin estimate) ......................... : 14.12 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.8679 logKow - 0.0004) ..... : 12.2543 | ||
| Fragment Correction(s) --> NONE : --- | ||
| Corrected Log Koc .................................. : 12.2543 | ||
| Estimated Koc: 1.796e+012 L/kg <=========== | ||
| SMILES : Oc1cc2c(c(c1C)C)OC(CCCC(CCCC(CCCC(C)C)C)C)(C)CC2 | ||
| CHEM : | ||
| MOL FOR: C28 H48 O2 | Domain evaluation | MW (Training set) |
| MOL WT : 416.69 | ID | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 14.110 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.9552 | ||
| Fragment Correction(s): | ||
| 1 Ether, aromatic (-C-O-C-) ........... : -0.6791 | ID | 2 |
| 1 Aromatic Hydroxy (aromatic-OH) ....... : -0.0966 | ID | 1 |
| Corrected Log Koc .................................. : 7.1795 | ||
| Estimated Koc: 1.512e+007 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (Kowwin estimate) ......................... : 11.63 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 7.3580 | ||
| Fragment Correction(s): | ||
| 1 Ether, aromatic (-C-O-C-) ........... : 0.0559 | ID | 2 |
| 1 Aromatic Hydroxy (aromatic-OH) ....... : 0.1668 | ID | 1 |
| Corrected Log Koc .................................. : 7.5808 | ||
| Estimated Koc: 3.809e+007 L/kg <=========== | ||
| SMILES : OC(CC(=CCC1C(CC2)C3(C2C(CCC(C(C)C)CC)C)C)C4(C)C1CC3)CC4 | ||
| CHEM : | ||
| MOL FOR: C29 H50 O1 | Domain evaluation | MW (Training set) |
| MOL WT : 414.72 | ID | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 14.202 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.0035 | ||
| Fragment Correction(s): | ||
| 1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 | ID | 1 |
| Corrected Log Koc .................................. : 6.6856 | ||
| Estimated Koc: 4.848e+006 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (Kowwin estimate) ......................... : 9.65 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.2628 | ||
| Fragment Correction(s): | ||
| 1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 | ID | 1 |
| Corrected Log Koc .................................. : 5.8514 | ||
| Estimated Koc: 7.102e+005 L/kg <=========== | ||
| SMILES : OC(CC(=CCC1C(CC2)C3(C2C(CCC(C(C)C)CC)C)C)C4(C)C1CC3)CC4 | ||
| CHEM : | ||
| MOL FOR: C29 H50 O1 | Domain evaluation | MW (Training set) |
| MOL WT : 414.72 | ID | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 14.202 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.0035 | ||
| Fragment Correction(s): | ||
| 1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 | ID | 1 |
| Corrected Log Koc .................................. : 6.6856 | ||
| Estimated Koc: 4.848e+006 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (Kowwin estimate) ......................... : 9.65 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.2628 | ||
| Fragment Correction(s): | ||
| 1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 | ID | 1 |
| Corrected Log Koc .................................. : 5.8514 | ||
| Estimated Koc: 7.102e+005 L/kg <=========== | ||
| SMILES : CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C | ||
| CHEM : | ||
| MOL FOR: C30 H62 | Domain evaluation | MW (Training set) |
| MOL WT : 422.83 | ID | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 14.201 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.0029 | ||
| Fragment Correction(s) --> NONE : --- | ||
| Corrected Log Koc .................................. : 8.0029 | ||
| Estimated Koc: 1.007e+008 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (Kowwin estimate) ......................... : 14.63 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.8679 logKow - 0.0004) ..... : 12.6970 | ||
| Fragment Correction(s) --> NONE : --- | ||
| Corrected Log Koc .................................. : 12.6970 | ||
| Estimated Koc: 4.977e+012 L/kg <=========== | ||
| SMILES : CCCCCCC | ||
| CHEM : | ||
| MOL FOR: C7 H16 | Domain evaluation | MW (Training set) |
| MOL WT : 100.21 | ID | 665.02 |
| --------------------------- KOCWIN v2.01 Results --------------------------- | ||
| Koc Estimate from MCI: | ||
| --------------------- | ||
| First Order Molecular Connectivity Index ........... : 3.414 | ||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.3796 | ||
| Fragment Correction(s) --> NONE : --- | ||
| Corrected Log Koc .................................. : 2.3796 | ||
| Estimated Koc: 239.7 L/kg <=========== | ||
| Koc Estimate from Log Kow: | ||
| ------------------------- | Domain evaluation | Log Kow |
| Log Kow (experimental DB) ......................... : 4.66 | From -5.98 to 9.1 | |
| Non-Corrected Log Koc (0.8679 logKow - 0.0004) ..... : 4.0440 | ||
| Fragment Correction(s) --> NONE : --- | ||
| Corrected Log Koc .................................. : 4.0440 | ||
| Estimated Koc: 1.107e+004 L/kg <=========== | ||
Description of key information
The estimated log Koc of the individual constituents ranged from 1.46 to 10 using the MCI method and from 2.07 to 14.04 using the log Kow method of the KOCWIN v2.01 program (EPI SuiteTM v4.11), indicating very strong adsorption potential. However, given the very low water solubility and intermediate use of the test substance, no direct or indirect exposure of the test substance to the environment is expected, hence no concern due to high adsorption potential is expected.
Key value for chemical safety assessment
Other adsorption coefficients
- Type:
- other: Koc
- Value in L/kg:
- 10 000 000 000
- at the temperature of:
- 25 °C
Additional information
The soil adsorption coefficient (Koc) value for the test substance, ‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ was estimated using the MCI (Molecular Connectivity Index) approach and log Kow-based method of the KOCWIN v2.01 program (EPI SuiteTM v4.11). Since the test substance is a UVCB constituting about 2-6% glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the Koc values were estimated for the individual substances representative of the major components. SMILES codes were used as the input parameter for the log Koc estimation for the individual constituents. The estimated log Koc of the individual constituents ranged from 1.46 to 10 using the MCI method and from 2.07 to 14.04 using the log Kow method (US EPA, 2019). This range of log Koc indicates very strong sorption to soil / sediment and negligible migration to ground water (US EPA, 2012). Not all constituents meet the structural fragments domain criteria, log Kow and molecular weight descriptors domain criteria as defined in the KOCWIN user guide of EPI Suite TM. Therefore, the overall log Koc predictions for the test substance from KOCWIN v2.01 model of EPISuite can be considered to be reliable with moderate confidence.
Further, given the very low water solubility and intermediate use of the test substance, no direct or indirect exposure of the test substance to the environment is expected, hence no concern due to high adsorption is expected.
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