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Adsorption / desorption

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Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Substance within applicability domain - fragment corrections available for relevant functional groups.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
The Koc was estimated for the 2 main constituents of the substance using KOCWIN v2.00 (Molecular Connectivity Index method).
GLP compliance:
no
Type of method:
other: Estimation using KOCWIN v2.00
Type:
Koc
Value:
565.9
Remarks on result:
other: C14 sulfoacetate
Type:
Koc
Value:
170.4
Remarks on result:
other: C12 sulfoacetate

KOCWIN Program (v2.00) Results:

==============================

SMILES : S(=O)(=O)(O([Na]))CC(=O)OCCCCCCCCCCCC

CHEM : Acetic acid, sulfo-, 1-dodecyl ester, sodium salt

MOL FOR: C14 H27 O5 S1 Na1

Koc may be sensitive to pH!

--------------------------- KOCWIN v2.00 Results ---------------------------

NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 9.455

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.5284

Fragment Correction(s):

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000

Corrected Log Koc .................................. : 2.2315

Estimated Koc: 170.4 L/kg <===========

OCWIN Program (v2.00) Results:

==============================

SMILES : S(=O)(=O)(O([Na]))CC(=O)OCCCCCCCCCCCCCC

CHEM : Acetic acid, sulfo-, 1-tetradecyl ester, sodium salt

MOL FOR: C16 H31 O5 S1 Na1

Koc may be sensitive to pH!

--------------------------- KOCWIN v2.00 Results ---------------------------

NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 10.455

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.0497

Fragment Correction(s):

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000

Corrected Log Koc .................................. : 2.7528

Estimated Koc: 565.9 L/kg <===========

Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
21 January 2013
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
unsuitable test system
Qualifier:
according to guideline
Guideline:
OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC estimation method
Radiolabelling:
no
Test temperature:
25 deg C
Details on study design: HPLC method:
EQUIPMENT
- Apparatus: Merck-Hitachi LaChrom HPLC system
- Type, material and dimension of analytical (guard) column: LiChrospher CN 100A 250 × 4 mm, 5μm
- Detection system: UV at 210 nm

MOBILE PHASES
- Type: Methanol: water = 6 : 4
- Experiments with additives carried out on separate columns: no
- pH: no data
- Solutes for dissolving test and reference substances: Test substance dissolved in water; reference substances dissolved in methanol, apart from sodium nitrate which was dissolved in eluent.

DETERMINATION OF DEAD TIME
- Method: Dead time was determined by the injection of sodium nitrate solution.

REFERENCE SUBSTANCES
- Identity: Sodium nitrate, acetanilide, methyl benzoate, isoproturon, linuron, naphthalene, fenthion

DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column:
- Quantity of reference substances:
- Intervals of calibration:

REPETITIONS
- Number of determinations:

EVALUATION
- Calculation of capacity factors k':
- Calculation of retention times:
- Determination of the log Koc value:
Type:
log Koc
Remarks on result:
other: The substance eluted before the first reference substance so the log Koc could not be determined.

Description of key information

The Koc for the two main constituents of the substance, C12 and C14 sulfoacetate was estimated using KOCWIN v2.00 (Molecular Connectivity Index method). The Koc for the C14 constituent (564.9 L/kg) was selected as a reasonable worse case for the substance. This compares to a value of 4.98 L/kg estimated using the experimental log Kow value of -0.3.

Key value for chemical safety assessment

Koc at 20 °C:
565.9

Additional information

The Koc for the two main constituents of the substance, C12 and C14 sulfoacetate was estimated using KOCWIN v2.00 (Molecular Connectivity Index method). The Koc for the C14 constituent (564.9 L/kg) was selected as a reasonable worse case for the substance. This compares to a value of 4.98 L/kg estimated using the experimental log Kow value of -0.3.