phenyl pent-4-enoate

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:

2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Guideline study performed under GLP. All relevant validity criteria were met.

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:

no

Qualifier:

according to guideline

Guideline:

EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

inspected: June 2015; signature: September 2015

Type of method:

HPLC estimation method

Media:

soil/sewage sludge

Radiolabelling:

no

Test temperature:

30 °C

Details on study design: HPLC method:

EQUIPMENT
- Apparatus: Agilent Technologies 1100 series HPLC.
- Type: XSelect HSS Cyano 5μ (150 x 4.6 mm id)
- Type, material and dimension of analytical (guard) column: None reported.
- Detection system: UV-diode array detection, 260 nm for the test item sample solution, 210 nm for the reference item and deadtime solutions

MOBILE PHASES
- Type: Methanol : purified water (55:45 v/v) Flow rate 1mL per minute.
- Experiments with additives carried out on separate columns: No
- pH: mobile phase: pH = 6.9
- Solutes for dissolving test and reference substances: None.

DETERMINATION OF DEAD TIME
- Method: The dead time was determined by measuring the retention time of formamide (purity: 99.9%, as certified by supplier), 619 mg/L solution in methanol:purified water (55:45 v/v). Determined in duplicate.

REFERENCE SUBSTANCES
- Identity: Acetanilide, CAS 103-84-4, Purity 99%+, log Koc 1.25 (OECD Guideline 121); concentration 126 mg/L
- Identity: Atrazine, CAS 1912-24-9, Purity 99.1%, log Koc 1.81 (OECD Guideline 121); concentration 92 mg/L
- Identity: Isoproturon, CAS 34123-59-6, Purity >98.0%, log Koc 1.86 (OECD Guideline 121); concentration 118 mg/L
- Identity: Aniline, CAS 62-53-3, Purity > or = 99.5%, log Koc 2.07 (OECD Guideline 121); concentration 206 mg/L
- Identity: Naphthalene, CAS 91-20-3, Purity 99%+, log Koc 2.75 (OECD Guideline 121); concentration 98 mg/L
- Identity: Fenthion, CAS 55-38-9, Purity 96.2%, log Koc 3.31 (OECD Guideline 121); concentration 208 mg/L
- Identity: Phenanthrene, CAS 85-01-8, Purity > or = 99.5%, log Koc 4.09 (OECD Guideline 121); concentration 150 mg/L

DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 10μL per injection; an aliquot of test item (0.1070 g) was diluted to 100 mL with methanol. This solution was further diluted by a factor of 2 with methanol prior to analysis to give a concentration of 535 mg/L.
- Quantity of reference substances: 10μL per injection; the concentration of each reference substance is indicated above injected in duplicate.
- Intervals of calibration: The calibration was performed once specific for the study; with a range of log Koc suitable for the test item which cover both substances suitable for sewage sludge and soil under OECD TG 121 guideline.

REPETITIONS
- Number of determinations: Two.

EVALUATION
- Calculation of capacity factors k': Calculated as a ratio of retention time of retained compounds relative to unretained substances after determination of the column dead time.
- Calculation of retention times: Determined empirically relative to the known column dead time.
- Determination of the log Koc value: Capacity factors (log k') for reference substances were plotted against absorption coefficients (log Koc). The log Koc for the test item was then calculated using the resultant equation for the calibration curve and the experimentally determined log k'.

Type:

log Koc

Value:

2.62

Temp.:

30 °C

Type:

Koc

Value:

420

Temp.:

30 °C

Details on results (HPLC method):

EVALUATION
- Calculation of capacity factors k': Calculated as a ratio of retention time of retained compounds relative to unretained substances after determination of the column dead time.
- Calculation of retention times: Determined empirically relative to the known column dead time.
- Determination of the log Koc value: Capacity factors (log k') for reference substances were plotted against absorption coefficients (log Koc). The log Koc for the test item was then calculated using the resultant equation for the calibration curve and the experimentally determined log k'.
- Retention times of reference substances used for calibration: Reference sample injections completed in duplicate.
- Identity: Acetanilide, Retention time average: 2.823 minutes
- Identity: Atrazine, Retention time average: 4.072 minutes
- Identity: Isoproturon, Retention time average: 4.451 minutes
- Identity: Aniline, Retention time average: 2.694 minutes
- Identity: Naphthalene, Retention time average: 5.493 minutes
- Identity: Fenthion, Retention time average: 10.571 minutes
- Identity: Phenanthrene, Retention time average: 11.378 minutes

- Dead-Time: 1.985 minutes
- Details of fitted regression line (log k' vs. log Koc): Linear regression of all reference substances; y = 0.3888x - 0.8302 , correlation coefficient (R2 = 0.7596)
- Retention data for test substance: Single peak. The average retention time; peak 1: 5.058 minutes (Log Koc = 2.62)

Validity criteria fulfilled:

yes

Conclusions:

The test substance adsorption coefficient (log Koc) for soil/sewage sludge according to OECD Guideline 121 was estimated to be log Koc = 2.62 at 30°C by HPLC analysis.

Executive summary:

The study was performed to OECD TG 121 and EU Method C.19 to assess the adsorption coefficient (Koc) of the test substance in accordance with GLP using a high performance chromatography system. The retention times of the test substance and selected reference items were accurately measured using HPLC fitted with a cyanopropyl column. The retention times were consistent over the course of the study. The dead time of the instrument was also measured and capacity factors were calculated for each substance. Calibration curves were constructed by plotting the capacity factor (log k') for the reference substances against their adsorption coefficients (log Koc). Linear regression analysis was performed and this showed a reasonable relationship between the capacity factors and the adsorption coefficients. The test was performed at a singular pH 6.9 as the test item does not possess ionisable moieties in an environmentally relevant pH range. The adsorption coefficient of the test item was estimated using the calibration curve constructed from all reference items. Under the conditions of this study, the test substance adsorption coefficient (log Koc) for soil/sewage sludge was estimated to be log Koc 2.62at 30°C and pH 6.9 by HPLC analysis.

Description of key information

log Koc = 2.62 (Koc 420), 30 °C, pH 6.9 and 1 atm, OECD TG 121, 2016

Additional information

Key study: OECD TG 121, 2016 - The study was performed to OECD TG 121 and EU Method C.19 to assess the adsorption coefficient (Koc) of the test substance in accordance with GLP using a high performance chromatography system. The retention times of the test substance and selected reference items were accurately measured using HPLC fitted with a cyanopropyl column. The retention times were consistent over the course of the study. The dead time of the instrument was also measured and capacity factors were calculated for each substance. Calibration curves were constructed by plotting the capacity factor (log k') for the reference substances against their adsorption coefficients (log Koc). Linear regression analysis was performed and this showed a reasonable relationship between the capacity factors and the adsorption coefficients. The test was performed at a singular pH 6.9 as the test item does not possess ionisable moieties in an environmentally relevant pH range. The adsorption coefficient of the test item was estimated using the calibration curve constructed from all reference items. Under the conditions of this study, the test substance adsorption coefficient (log Koc) for soil/sewage sludge was estimated to be log Koc 2.62at 30°C and pH 6.9 by HPLC analysis.