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EC number: 272-911-3 | CAS number: 68920-03-6 A complex combination obtained by steam distillation of C16-18 and C18-unsatd. glycerides followed by condensation of the steam.
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption
- Remarks:
- other: Not applicable
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation according to KOCWIN v2.00 of EPIWIN
Cross-referenceopen allclose all
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
Data source
Reference
- Reference Type:
- other: software
- Title:
- Unnamed
- Year:
- 2 011
Materials and methods
Test guideline
- 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:
- Using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program of EPIWEB v 4.1, the values of the Koc were calculated for the major components i.e., fatty acids, glycerides and unsaponifiable matter.
- Type of method:
- other: Estimated by KOCWIN v2.00 (EPIWEB v 4.1)
- Media:
- other: Not applicable
Test material
- Reference substance name:
- 'Glycerides, C16-18 and C18-unsatd., deodorizer distillates'
- IUPAC Name:
- 'Glycerides, C16-18 and C18-unsatd., deodorizer distillates'
- Reference substance name:
- Glycerides, C16-18 and C18-unsatd., deodorizer distillates
- EC Number:
- 272-911-3
- EC Name:
- Glycerides, C16-18 and C18-unsatd., deodorizer distillates
- Cas Number:
- 68920-03-6
- Molecular formula:
- No generic molecular formula is available
- IUPAC Name:
- Not applicable for UVCB
- Details on test material:
- - Name of test material: 'Glycerides, C16-18 and C18-unsatd., deodorizer distillates' (CAS N° 68920-03-6, EC N° 272-911-3); under the SDA nomenclature, the name of this substance is ‘glycerides, C16-18 and C18-unsatd., deodorizer distillates'.
- Composition:
A.Glycerides for C18 chain length i.e. tristerain or glycerol tristearate
B. Fatty acid: Stearic, palmitic, oleic, linoleic and linolenic acid
C. Unsaponifiable matters:
(a) Total Tocopherols: (i) alpha-tocopherol (ii) beta-tocopherol (iii) gamma-tocopherol (iv) delta-tocopherol
(b) Total sterols: (i) Cholesterol (ii) Brassicasterol (iii) Campesterol (iv) Stigmasterol (v) β-Sitosterol
(c) Squalene
Constituent 1
Constituent 2
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
Not applicable
Study design
- Test temperature:
- Not applicable
HPLC method
- Details on study design: HPLC method:
- Not applicable
Batch equilibrium or other method
- Details on sampling:
- Not applicable
- Details on matrix:
- Not applicable
- Details on test conditions:
- Not applicable
- Computational methods:
- Using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program of EPIWEB v 4.1, the values of the Koc were calculated for the major components of the test substance i.e. glycerides, free fatty acids and unsaponifiable matter.
The highest chain length of glycerides and fatty acids, i.e. tristerain and stearic acid were considered to reflect the worst case scenarios of these components.
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- Koc
- Value:
- 10 000 000 000 L/kg
- Remarks on result:
- other: for Glycerides for C18 chain length i.e. tristerain or glycerol tristearate
- Type:
- log Koc
- Value:
- 14.181 dimensionless
- Remarks on result:
- other: For Glycerides for C18 chain length i.e. tristerain or glycerol tristearate
- Type:
- Koc
- Value:
- 11 700 L/kg
- Remarks on result:
- other: for fatty acid: Stearic acid
- Type:
- log Koc
- Value:
- 4.068 dimensionless
- Remarks on result:
- other: For fatty acid: Stearic acid
- Type:
- Koc
- Value:
- >= 9 049 000 - <= 25 250 000 L/kg
- Remarks on result:
- other: for Unsaponifiable matters: Total Tocopherols
- Type:
- log Koc
- Value:
- >= 6.957 - <= 7.402 dimensionless
- Remarks on result:
- other: For Unsaponifiable matters: Total Tocopherols
- Type:
- Koc
- Value:
- >= 1 553 000 - <= 4 848 000 L/kg
- Remarks on result:
- other: for Unsaponifiable matters: Total sterols
- Type:
- log Koc
- Value:
- >= 6.191 - <= 6.686 dimensionless
- Remarks on result:
- other: For Unsaponifiable matters: Total sterols
- Type:
- Koc
- Value:
- 100 700 000 L/kg
- Remarks on result:
- other: for Unsaponifiable matters: Squalene
- Type:
- log Koc
- Value:
- 8.003 dimensionless
- Remarks on result:
- other: For Unsaponifiable matters: Squalene
Results: HPLC method
- Details on results (HPLC method):
- None
Results: Batch equilibrium or other method
- Adsorption and desorption constants:
- The estimated Koc for 'Glycerides, C16-18 and C18-unsatd., deodorizer distillates' using MCI approach of KOCWIN v2.00 program (EPIWEB v 4.1) was found to be in the range 0.00117 x 107 to 1 x 1010 L/kg; (log Koc ranging from 4.068 to 14.181).
- Recovery of test material:
- Not applicable
- Concentration of test substance at end of adsorption equilibration period:
- Not applicable
- Concentration of test substance at end of desorption equilibration period:
- Not applicable
- Details on results (Batch equilibrium method):
- Not applicable
- Statistics:
- Not applicable
Any other information on results incl. tables
A) Glycerides: For C18 chain length i.e. tristerain or glycerol tristearate
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):
Ester (-C-CO-O-C-) or (HCO-O-C) : -2.5939
Corrected log Koc : 14.1806
Estimated Koc: 1e+010 L/kg
B) Fatty acids: For C18 chain length i.e. stearic acid
First Order Molecular Connectivity Index: 9.770
Non-Corrected log Koc (0.5213 MCI + 0.60): 5.6929
Fragment Correction(s):
Organic Acid (-CO-OH) : -1.6249
Koc Estimate from MCI:
Corrected log Koc : 4.0681
Estimated Koc: 1.17e+004 L/kg
(C) Unsaponifiable matter:
(I). Total tocopherols:
(1) α-Tocopherol:
First Order Molecular Connectivity Index : 14.537
Non-Corrected log Koc (0.5213 MCI + 0.60): 8.1780
Fragment Correction(s):
Ether, aromatic (-C-O-C-) ........... : -0.6791
Aromatic Hydroxy (aromatic-OH) ....... : -0.0966
Koc Estimate from MCI:
Corrected log Koc: 7.4023
Estimated Koc: 2.525e+007 L/kg
(2) β-Tocopherol
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):
Ether, aromatic (-C-O-C-): -0.6791
Aromatic Hydroxy (aromatic-OH) : -0.0966
Corrected log Koc : 7.1795
Estimated Koc: 1.512e+007 L/kg
(3) γ-Tocopherol
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):
Ether, aromatic (-C-O-C-): -0.6791
Aromatic Hydroxy (aromatic-OH): -0.0966
Corrected log Koc: 7.1795
(4) δ-Tocopherol
Koc Estimate from MCI:
First Order Molecular Connectivity Index: 13.682
Non-Corrected log Koc (0.5213 MCI + 060): 7.7323
Fragment Correction(s):
Ether, aromatic (-C-O-C-): -0.6791
Aromatic Hydroxy (aromatic-OH) : -0.0966
Corrected log Koc: 6.9566
Estimated Koc: 9.049e+006 L/kg
(Ii). Total sterols:
(1) Cholesterol
Koc Estimate from MCI:
First Order Molecular Connectivity Index: 13.254
Non-Corrected log Koc (0.5213 MCI + 0.60): 7.5089
Fragment Correction(s):
Aliphatic Alcohol (-C-OH): -1.3179
Corrected log Koc: 6.1910
Estimated Koc: 1.553e+006 L/kg
(2) Brassicasterol
Koc Estimate from MCI:
First Order Molecular Connectivity Index: 13.664
Non-Corrected log Koc (0.5213 MCI + 0.60): 7.7230
Fragment Correction(s):
Aliphatic Alcohol (-C-OH): -1.3179
Corrected log Koc: 6.4051
Estimated Koc: 2.542e+006 L/kg
(3) Campesterol
Koc Estimate from MCI:
First Order Molecular Connectivity Index: 13.664
Non-Corrected log Koc (0.5213 MCI + 0.60) : 7.7230
Fragment Correction(s):
Aliphatic Alcohol (-C-OH): -1.3179
Corrected log Koc: 6.4051
Estimated Koc: 2.542e+006 L/kg
(4) Stigmasterol
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):
Aliphatic Alcohol (-C-OH): -1.3179
Corrected log Koc : 6.6856
Estimated Koc: 4.848e+006 L/kg
(5) β-Sitosterol
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):
Aliphatic Alcohol (-C-OH): -1.3179
Corrected log Koc : 6.6856
Estimated Koc: 4.848e+006 L/kg
(iii) Squalene:
Koc Estimate from MCI:
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
Applicant's summary and conclusion
- Conclusions:
- The estimated Koc for 'Glycerides, C16-18 and C18-unsatd., deodorizer distillates' using MCI approach of KOCWIN v2.00 program (EPIWEB v 4.1) was found to be in the range 0.00117 x 107 to 1 x 1010 L/kg; (log Koc ranging from 4.068 to 14.181).
- Executive summary:
By using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program of EPIWEB v 4.1, the values of the Koc were calculated for the major components i.e. fatty acids, glycerides and unsaponifiable matter. The estimation by this method, may be little less accurate as the molecular weight range for the different chain lengths of fatty acids are outside the molecular weight range of the training set compounds.
The estimated Koc for 'glycerides, C16-18 and C18-unsatd., deodorizer distillates' using MCI approach of KOCWIN v2.00 program (EPIWEB v 4.1) was found to be in the range 0.00117 x 107 to 1 x 1010 L/kg; (log Koc ranging from 4.068 to 14.181).
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