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EC number: 944-989-5 | CAS number: 2156592-46-8
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Generally accpeted calculation method on constituents.
- Justification for type of information:
- QSAR prediction
Data source
Reference
- Reference Type:
- other: calculation
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
- Principles of method if other than guideline:
- The Soil Adsorption Coefficient was estimated with the program US EPA EPI Suite (v 4.10), program component KOCWIN (v2.00). The Soil Adsorption Coefficient Program KOCWIN estimates the soil adsorption coefficient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium".
PCKOCWIN (version 2) estimates Koc with two separate estimation methodologies:
(1) estimation using first-order Molecular Connectivity Index (MCI)
(2) estimation using log Kow (octanol-water partition coefficient) - GLP compliance:
- no
- Type of method:
- other: EPIWIN (v 4.1), KOCWIN (v2.00)
- Media:
- soil
Test material
- Reference substance name:
- tristridecyl 2-hydroxypropane-1,2,3-tricarboxylate
- IUPAC Name:
- tristridecyl 2-hydroxypropane-1,2,3-tricarboxylate
- Reference substance name:
- trisdodecyl-2-hydroxypropane-1,2,3-tricarboxylate
- IUPAC Name:
- trisdodecyl-2-hydroxypropane-1,2,3-tricarboxylate
- Reference substance name:
- CCCCCCCCCCC(C)COC(=O)CC(O)(C(=O)OCC(C)CCCCCCCCCC)CC(=O)OCC(C)CCCCCCCCCC
- IUPAC Name:
- CCCCCCCCCCC(C)COC(=O)CC(O)(C(=O)OCC(C)CCCCCCCCCC)CC(=O)OCC(C)CCCCCCCCCC
- Reference substance name:
- CCCCCCCCCC(C)COC(=O)CC(O)(C(=O)OCC(C)CCCCCCCCC)CC(=O)OCC(C)CCCCCCCCC
- IUPAC Name:
- CCCCCCCCCC(C)COC(=O)CC(O)(C(=O)OCC(C)CCCCCCCCC)CC(=O)OCC(C)CCCCCCCCC
- Reference substance name:
- CCCCCC(CCCCC)COC(=O)CC(O)(C(=O)OCC(CCCCC)CCCCC)CC(=O)OCC(CCCCC)CCCCC
- IUPAC Name:
- CCCCCC(CCCCC)COC(=O)CC(O)(C(=O)OCC(CCCCC)CCCCC)CC(=O)OCC(CCCCC)CCCCC
- Test material form:
- other: not specified
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Study design
Batch equilibrium or other method
- Computational methods:
- Estimation software: KOCWIN v.200 (EpiSuite v.4.11)
PCKOCWIN (version 2) estimates Koc with two separate estimation methodologies:
(1) estimation using first-order Molecular Connectivity Index (MCI)
The equation derived by the non-polar (no correction factor) regression is:
log Koc = 0.5213 MCI + 0.60
(n = 69, r2 = 0.967, std dev = 0.247, avg dev = 0.199)
Adding in the correction factor regression yields the final MCI equation:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients from Appendix D multiplied by the number of times (N) that factor is counted for the structure.
(2) estimation using log Kow (octanol-water partition coefficient):
Separate equations correlating log Koc with log Kow were derived for nonpolar and polar compounds because it was statistically more accurate to do so than to use the approach taken with the MCI-based method. The equation derived by the non-polar (no correction factor) regression is:
log Koc = 0.8679 Log Kow - 0.0004
(n = 68, r2 = 0.877, std dev = 0.478, avg dev = 0.371)
For the multiple-linear regression using correction factors, log Kow was included as an individual descriptor. For compounds having correction factors, the equation is:
log Koc = 0.55313 Log Kow + 0.9251 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients from Appendix D multiplied by the number of times (N) that factor is counted for the structure.
Results and discussion
Adsorption coefficientopen allclose all
- Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 9.817 dimensionless
- Remarks on result:
- other: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tris(C13-branched-alkyl) ester with the C13 branched part 2-pentyloctyl
- Key result
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 9.41 dimensionless
- Remarks on result:
- other: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tris(C13-branched-alkyl) ester with the C13 branched part 2-pentyloctyl
- Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 9.758 dimensionless
- Remarks on result:
- other: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tris(C13-branched-alkyl) ester with the C13 branched part 2-methyldodecyl
- Key result
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 9.41 dimensionless
- Remarks on result:
- other: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tris(C13-branched-alkyl) ester with the C13 branched part 2-methyldodecyl
- Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 8.976 dimensionless
- Remarks on result:
- other: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tris(C12-branched-alkyl) ester with the C12 branched part 2-methylundecyl
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 8.596 dimensionless
- Remarks on result:
- other: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tris(C12-branched-alkyl) ester with the C12 branched part 2-methylundecyl
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 9.035 dimensionless
- Remarks on result:
- other: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tris(C12-branched-alkyl) ester with the C12 branched part 2-pentylheptanyl
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 8.596 dimensionless
- Remarks on result:
- other: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tris(C12-branched-alkyl) ester with the C12 branched part 2-pentylheptanyl
Results: Batch equilibrium or other method
- Statistics:
- The KOCWIN model had the following statistics:
#MCI Methodology
---- / Training / Training / Validation
---- / No Corrections / with Corrections / Data set
number / 69 / 447 / 158
r2 corr coef / 0.967/ 0.900 /0.850
std deviation / 0.247 / 0.340 / 0.583
avg deviation / 0.199 / 0.273 / 0.459
#Log Kow Methodology
---- / Training / Training / Validation
---- / No Corrections / with Corrections / Data set
number / 68 / 447 / 150 **
r2 corr coef / 0.877/ 0.855 /0.778
std deviation / 0.478 / 0.396 / 0.679
avg deviation / 0.371 / 0.307 / 0.494
** eight ammonium and metal salt compounds were removed from the Validation dataset
Any other information on results incl. tables
--------------------------- KOCWIN v2.00 Results ---------------------------
a) tristridecyl 2-hydroxypropane-1,2,3-tricarboxylate, tridecyl with the following branching alcohol part 2-methydodecyl
smiles code: CCCCCCCCCCC(C)COC(=O)CC(O)(C(=O)OCC(C)CCCCCCCCCC)CC(=O)OCC(C)CCCCCCCCCC
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index: 25.072
Non-Corrected Log Koc (0.5213 MCI + 0.60) : 13.6698
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH): -1.3179
2 Ester (-C-CO-O-C-) or (HCO-O-C): -2.5939
Corrected Log Koc: 9.758
Estimated Koc: 5.728e+009 L/kg
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate): 16.32
Non-Corrected Log Koc (0.55313 logKow + 0.9251): 9.9522
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH): -0.4114
2 Ester (-C-CO-O-C-) or (HCO-O-C): -0.1312
Corrected Log Koc: 9.4095
Estimated Koc: 2.568e+009 L/kg
b) tristridecyl 2-hydroxypropane-1,2,3-tricarboxylate, tridecyl with the following branched alcohol part 2-pentyloctyl:
smiles code: CCCCCCC(CCCCC)COC(=O)CC(O)(C(=O)OCC(CCCCC)CCCCCC)CC(=O)OCC(CCCCC)CCCCCC
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index: 25.186
Non-Corrected Log Koc (0.5213 MCI + 0.60) : 13.7292
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH): -1.3179
2 Ester (-C-CO-O-C-) or (HCO-O-C): -2.5939
Corrected Log Koc: 9.8174
Estimated Koc: 6.568e+009 L/kg
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate): 16.32
Non-Corrected Log Koc (0.55313 logKow + 0.9251): 9.9522
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH): -0.4114
2 Ester (-C-CO-O-C-) or (HCO-O-C): -0.1312
Corrected Log Koc: 9.4095
Estimated Koc: 2.568e+009 L/kg
c) trisdodecyl 2-hydroxypropane-1,2,3-tricarboxylate with the following branching alcohol part 2-pentylheptanyl
smiles code: CCCCCC(CCCCC)COC(=O)CC(O)(C(=O)OCC(CCCCC)CCCCC)CC(=O)OCC(CCCCC)CCCCC
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index: 23.686
Non-Corrected Log Koc (0.5213 MCI + 0.60) : 12.9473
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH): -1.3179
2 Ester (-C-CO-O-C-) or (HCO-O-C): -2.5939
Corrected Log Koc: 9.0355
Estimated Koc: 1.085e+009 L/kg
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate): 14.85
Non-Corrected Log Koc (0.55313 logKow + 0.9251): 9.1391
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH): -0.4114
2 Ester (-C-CO-O-C-) or (HCO-O-C): -0.1312
Corrected Log Koc: 8.5964
Estimated Koc: 3.949e+008 L/kg
d) trisdodecyl 2-hydroxypropane-1,2,3-tricarboxylate with the following branching alcohol part 2-methylundecyl:
SMILES code: CCCCCCCCCC(C)COC(=O)CC(O)(C(=O)OCC(C)CCCCCCCCC)CC(=O)OCC(C)CCCCCCCCC
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index: 23.572
Non-Corrected Log Koc (0.5213 MCI + 0.60) : 12.8879
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH): -1.3179
2 Ester (-C-CO-O-C-) or (HCO-O-C): -2.5939
Corrected Log Koc: 8.976
Estimated Koc: 9.463e+008 L/kg
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate): 14.85
Non-Corrected Log Koc (0.55313 logKow + 0.9251): 9.1391
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH): -0.4114
2 Ester (-C-CO-O-C-) or (HCO-O-C): -0.1312
Corrected Log Koc: 8.5964
Estimated Koc: 3.949e+008 L/kg
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The substances calculated representing Cosmacol ECI have high log Kocs indicating accumulation in soil and sediment.
- Executive summary:
The log Kocs of 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tris(C12 -branched-alkyl) ester and 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tris(C13 -branched-alkyl) ester, representing Cosmacol ECI were estimated with the program US EPA EPI Suite (v 4.10), program component KOCWIN (v 2.00). Using a correlation based on molecular connectivity index, the log Koc were determined to be 8.976 -9.035 and
9.758 -9.817.
Using a correlation based on Kow, the log Koc was 8.596 and 9.410. The high Koc values indicate a distinct potential of Cosmacol ECI to accumulate in soil and sediment.
The McCall classification scheme classifies the substances as immobile in soil (Koc > 5000).
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