Fatty acids, tall-oil, compds. with triethanolamine

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

key study

Study period:

31 July 2017 - 29 November 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

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))

Deviations:

not specified

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC estimation method

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Source: Afton Chemical Corporation. Batch number: LAB 4407
- Expiration date of the lot/batch: 05 December 2017
- Purity test date: 100% as UVCB

RADIOLABELLING INFORMATION (if applicable)
- Radiochemical purity: n/a
- Specific activity: n/a
- Locations of the label: n/a
- Expiration date of radiochemical substance: n/a

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Stable at room temperature
- Stability under test conditions: Not specified
- Solubility and stability of the test substance in the solvent/vehicle: Not specified, but stated that the test item did not fully dissolve in the mobile phase (60:40 methanol:water)
- Reactivity of the test substance with the solvent/vehicle of the cell culture medium: n/a

TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing: Two seperate samples were prepared. 2.7 and 3.2 mg of test item were dispensed into 20 mL glass vials, and dissolved in 5 mL of mobile phase (60:40 methanol:water). The solutions were slightly cloudy after preparation and were syringe filtered through a 0.45 μm PTFE filter prior to injection.
- Preliminary purification step (if any): n/a
- Final dilution of a dissolved solid, stock liquid or gel: Not specified
- Final preparation of a solid: n/a

FORM AS APPLIED IN THE TEST (if different from that of starting material) n/a

TYPE OF BIOCIDE/PESTICIDE FORMULATION (if applicable) n/a

OTHER SPECIFICS: n/a

Radiolabelling:

no

Test temperature:

22.9ºC +/- 0.1ºC

Details on study design: HPLC method:

EQUIPMENT
- Apparatus: Injector, injector syringe, detector and pump. HPLC column.
- Type: Injector (Rheodyne 7725 with 100 μL sample loop), injector syringe (250 μL (model 1725) with removable needle), detector (Waters Model 490E) and pump (Waters Model 510). HPLC column (Zorbax CN (cyanopropyl) (SN TP 01918, 01919, 01920), 5 micron particle size, 4.0 mm I.D., 24 cm (3×8) length with no guard column
- Type, material and dimension of analytical (guard) column: n/a
- Detection system: Waters Model 490E

MOBILE PHASES
- Type: 60:40 methanol:water
- Experiments with additives carried out on separate columns: no
- pH: 6
- Solutes for dissolving test and reference substances: Methanol and Water

DETERMINATION OF DEAD TIME
- Method: by inert substances which are not retained by the column (sodium nitrate)

REFERENCE SUBSTANCES
- Identity: Acetanilide (CAS no. 103-44-4)
Methyl benzoate (CAS no. 93-58-3)
Naphthalene (CAS no. 91-20-3)
1,2,3-Trichlorobenzene (CAS no. 87-61-6)
Phenanthrene (CAS no. 85-01-8)
4,4’ DDT (CAS no. 50-29-3)

DETERMINATION OF RETENTION TIMES
- Quantity of reference substances: Not reported. The percentage error in the retention times was determined by repeat injections of known standards.

REPETITIONS
- Number of determinations: 2

EVALUATION
The capacity factor-k (retention time of substance minus retention time of sodium nitrate, divided by retention time of sodium nitrate) was calculated for the reference substances and the test item. The capacity factors of the six standards were converted to their log values and plotted against the log of their adsorption coefficient (log Koc). The line was then fit by linear regression. The equation for the fit line was used to calculate the values for the Test Item using Excel spreadsheet program. No other assumptions were made.

The Test Item was a mixture of compounds, which were expected to be related materials. These peaks were expected to display a similar detector response, therefore, a weighted average of the log Koc for each peak was calculated. HPLC peaks accounting for less than 5% of the total peak area were not included in the calculations.

Analytical monitoring:

no

Details on sampling:

n/a

Details on matrix:

n/a

Details on test conditions:

n/a

Computational methods:

n/a

Sample No.:

#1

Type:

log Koc

Remarks:

Weighted average

Value:

ca. 4.529 dimensionless

Temp.:

22.9 °C

Remarks on result:

other: For sample #1, log Koc ranged from 4.02-4.98

Sample No.:

#2

Type:

log Koc

Remarks:

Weighted average

Value:

ca. 4.563 dimensionless

Temp.:

22.9 °C

Remarks on result:

other: For sample #2. log Koc ranged from 4.06-5.03

Key result

Type:

log Koc

Remarks:

Average log Koc

Value:

ca. 4.546 dimensionless

Temp.:

22.9 °C

Details on results (HPLC method):

- Retention times of reference substances used for calibration:
Acetanilide (CAS no. 103-44-4) = 2.99 minutes
Methyl benzoate (CAS no. 93-58-3) = 3.54 minutes
Naphthalene (CAS no. 91-20-3) = 4.88 minutes
1,2,3-Trichlorobenzene (CAS no. 87-61-6) = 5.30 minutes
Phenanthrene (CAS no. 85-01-8) = 7.83 minutes
4,4’ DDT (CAS no. 50-29-3) = 13.84 minutes
- Details of fitted regression line (log k' vs. log Koc): The capacity factors of the six standards were converted to their log values and plotted against the log of their adsorption coefficient (log Koc). The line was then fit by linear regression. The equation for the fit line was used to calculate the values for the Test Item using Excel spreadsheet program.
- Graph of regression line attached - no
- Average retention data for test substance: From this experiment, at 0.54 mg/mL = 9.181 minutes. At 0.64 mg/mL = 9.337 minutes. No historic retention data for this substance was provided.

Adsorption and desorption constants:

n/a

Recovery of test material:

n/a

Concentration of test substance at end of adsorption equilibration period:

n/a

Concentration of test substance at end of desorption equilibration period:

n/a

Transformation products:

not specified

Statistics:

n/a

Preparation Number  TOFA TEA Concentration (mg/mL)  Peak Retention Time (min)  Peak Area (%)^1  log Koc  Weighted Average log Koc  1 (158 -133 -1)   0.54        (in 60:40 methanol:water) 7.398  21.95  4.02  4.529 9.310  58.43  4.60  10.836  15.33  4.98  2 (158 -133 -2) 0.64 (in 60:40 methanol:water) 7.531  22.15  4.06  4.563 9.390  58.46  4.63  11.091  15.74  5.03  Average              4.546  Relative Percent Difference (RPD, %)              0.74  Absolute Difference (log units)              0.034

¹ The weighted average log K_oc was based on peaks with percentage area greater than 5% of the total area.

Validity criteria fulfilled:

not specified

Conclusions:

The adsorption coefficient of TOFA TEA salt was measured by HPLC method and the weighted average log Koc was reported as 4.546 ± 0.017. The log Koc for individual components varied between 4.02 and 5.03.

Executive summary:

The adsorption coefficient of TOFA TEA salt was investigated by HPLC method according to OECD Test No. 121. Two test concentrations (0.54 mg/mL and 0.64 mg/mL) were tested in triplicate alongside 6 reference standards and a dead time marker (sodium nitrate).

The capacity factor, k, was calculated for the reference standards and the test item. The capacity factors of the six standards were converted to their log values and plotted against the log of their adsorption coefficient (log Koc). The line was then fitted by linear regression and the equation for the fit line was used to calculate the log Koc values for the test item. The log Koc varied between 4.02 and 5.03. The weighted average log Koc for TOFA TEA salt was reported as 4.546 ± 0.017.

NOTE: Any of data in this dataset are disseminated by the European Union on a right-to-know basis and this is not a publication in the same sense as a book or an article in a journal. The right of ownership in any part of this information is reserved by the data owner(s). The use of this information for any other, e.g. commercial purpose is strictly reserved to the data owners and those persons or legal entities having paid the respective access fee for the intended purpose.

Description of key information

A determination of the Koc of the target substance was carried out using the OECD Test Guideline 121; which uses HPLC comparisons against known standards. The determined logKoc values for the components of TOFA TEA varied between 4.02 and 5.03, with a weighted average value of 4.546.

Key value for chemical safety assessment

Koc at 20 °C:

35 156.04