Registration Dossier
Registration Dossier
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EC number: 309-831-6 | CAS number: 101227-08-1
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- February 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Generally accepted calculation method with one of the two constituents
- Justification for type of information:
- QSAR prediction
Data source
Reference
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- 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 coeffiecient (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: calculation with EPIWIN (v 4.1), KOCWIN (v2.00)
- Media:
- soil
Test material
- Reference substance name:
- Fatty acid, C18, 2-butyloctyl ester
- IUPAC Name:
- Fatty acid, C18, 2-butyloctyl ester
- Reference substance name:
- O=C(OCC(CCCC)CCCCCC)CCCCCCCCCCCCCCCCC
- IUPAC Name:
- O=C(OCC(CCCC)CCCCCC)CCCCCCCCCCCCCCCCC
- Test material form:
- other: not applicable
- Details on test material:
- - Name of test material (as cited in study report): Fatty acid, C18, 2-butyloctyl ester
Constituent 1
Constituent 2
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
- Type:
- log Koc
- Value:
- 7.508
- Remarks on result:
- other: calculated value, MCI method
- Type:
- Koc
- Value:
- 32 220 000
- Remarks on result:
- other: calculated value, MCI method
- Type:
- log Koc
- Value:
- 8.36
- Remarks on result:
- other: calculated value, log Kow method
- Type:
- Koc
- Value:
- 229 100 000
- Remarks on result:
- other: calculated value, log Kow method
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
MCI method
First Order Molecular Connectivity Index : 15.74
Non-Corrected Log Koc (0.5213 MCI + 0.60) : 8.8050
Fragment Correction(s):
1 Ester (-C-CO-O-C-) or (HCO-O-C) : -1.2970
Corrected Log Koc : 7.7081
Estimated Koc : 3.222E07 L/kg
Log Kow method
Log Kow (Kowwin estimate) : 13.56
Non-Corrected Log Koc (0.55313 logKow + 0.9251): 8.4255
Fragment Correction(s):
1 Ester (-C-CO-O-C-) or (HCO-O-C) : -0.0656
Corrected Log Koc : 8.3599
Estimated Koc : 2.291E08 L/kg
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The constituent Fatty acid, C18, 2-butyloctylesters has a high Koc indicating accumulation in soil and sediment.
- Executive summary:
The Koc of the constituent Fatty acid, C18, 2-butyloctylester was estimated with the program US EPA EPI Suite (v 4.00), program component KOCWIN. Using a correlation based on molecular connectivity index, the log Koc was determined to be 7.5081 (Koc = 3.222E07 L/kg). Using a correlation based on Kow, the log Koc was 8.3599 (Koc = 2,291E08 L/kg). The high Koc values indicate a distinct potential of
Fatty acid, C18, 2-butyloctylester to accumulate in soil and sediment.
The McCall classification scheme classifies the substances as immobile in soil (Koc>5000).
The KOCWIN predicted adsorption/desorption coefficient values are considered valid and fit for purpose.
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