Registration Dossier
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EC number: 613-848-7 | CAS number: 65870-94-2
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 17 May 2013 - 26 June 2013
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Study conducted to GLP in accordance with recognised guidelines
- 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)
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
- Radiolabelling:
- no
- Test temperature:
- 30 deg C
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: Agilent Technologies 1100 incorporating autosampler Polymer Laboratories Evaporative Light Scattering Detector 2100 (ELSD)
- Type, material and dimension of analytical column: Waters XSelect HSS cyano 5 |im (150 x 4.6 mm id)
- Injection volume: 5 uL
- Detection system: Polymer Laboratories Evaporative Light Scattering Detector 2100 (ELSD); UV detector
- ELSD parameters: Nebulizer temperature 40 deg C; Evaporator temperature 80 deg C; Gas flow 10. SLM
- UV detector wavelength: dead time and reference standards: 210 nm
MOBILE PHASES
- Type: Methanol: water (55:45 v/v), flow rate 1.0 mL/min. The mobile phase was ramped to 100 % methanol shortly after the elution of the last reference
standard to elute the highly retained test item components. This was carried out for the sample and sample blank injections only.
- Experiments with additives carried out on separate columns: no
- pH: 7.1
- Solutes for dissolving test and reference substances: Methanol
DETERMINATION OF DEAD TIME
- Method: The dead time was determined by measuring the retention time of formamide (purity*: 99.94%) at 820 mg/L in methanol:water (55:45 v/v).
REFERENCE SUBSTANCES
- Identity: Acetanilide; phenol; atrazine; isoproturon; triadimenol; linuron; naphthalene; endosulfan-diol; fenthion; alpha-endosulfan; phenanthrene, diclofop-methyl; DDT
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 3.01 ug
- Quantity of reference substances: 0.5 ug
REPETITIONS
- Number of determinations: 2
EVALUATION
- Calculation of capacity factors k': k' = tr-t0/t0; where tr = retention time (min) and t0 = dead time (min)
- Calculation of retention times:
- Determination of the log Koc value: LogKoc = Logk'-A/B; where A = intercept of the calibration curve and B = slope of calibration curve - Type:
- Koc
- Value:
- > 427 000
- Temp.:
- 30 °C
- Type:
- log Koc
- Value:
- > 5.63
- Temp.:
- 30 °C
- Details on results (HPLC method):
- - Retention times of reference substances used for calibration: see tables attached
- Details of fitted regression line (log k' vs. log Koc): y = 0.3358x-0.7231; R2 = 0.9291
- Graph of regression line attached: yes
- Average retention data for test substance: Retention time 34.250 & 34.300 mins. - Validity criteria fulfilled:
- not applicable
- Conclusions:
- The adsorption coefficient (Koc) of the test item has been determined to be greater than 4.27E05, logKoc >5.63.
- Executive summary:
Test System
The determination was carried out using the HPLC screening method, designed to be compatible with Method CI9 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001.
The test utilized a high performance liquid chromatograph. A commercially available cyanopropyl reverse phase HPLC column containing lipophilic and polar moieties was used.
Conclusion
The adsorption coefficient (Koc) of the test item has been determined to be greater than 4.27E05, logKoc >5.63.
Reference
The main components of the test item had no dissociation constants within the environmentally relevant pH range and therefore, the test item was tested at an approximately neutral mobile phase.
As the slope of the calibration curve for the reference standards showed good first order correlation and as the retention times between duplicate injections for each solution were consistent, the HPLC method was considered valid for the determination of adsorption
coefficient. Based on the chromatographic data, the test item was considered to be stable during the test procedure.
Description of key information
There is a high adsorption of the test item to soil and sediment particles (Estimated log Koc >5.63).
Key value for chemical safety assessment
Additional information
One reliable study is available. In this study (Fox, 2013) performed under GLP, the adsorption coefficient of the test item was determined using the HPLC Screening method, according to OECD TG 121 and EC Method C19.The test utilized a high performance liquid chromatograph. A commercially available cyanopropyl reverse phase HPLC column containing lipophilic and polar moieties was used. The adsorption coefficient (Koc) of the test item has been determined to be greater than 4.27 x 10E05, LogKoc >5.63.
The experimental result is supported by an estimation using KOCWIN v2.00 with smiles notation. Log Koc values of 7.1881 (estimate from log Kow) and 7.1521 (estimate with MCI method) were calculated for the substance indicating a high adsorption potential.
The Log Kow of the substance is > 9.4 which supports the high estimated Log Koc value.
Read-across to the environmental fate properties of Decanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol octanoate (EC 234-392-1, CAS 11138-60-6)) and its analogues is applicable based on the similarity in structure and physico-chemical properties. The justification for read-across is presented in Section 13 Assessment reports- Read-across justification.
The result for EC 613 -848 -7 is supported by the read-across to data on Ester reaction products of fatty acid, C5-10, pentaerythritol and dipentaerythritol, where a log Koc of 4 - 7 was established in a guideline study according to OECD 121 under GLP conditions.
Furthermore, testing on the read-across substance Fatty acids, C14-18 and C18-unsatd., branched and linear, esters with trimethylolpropane (CAS 85005-23-8) indicated that a study may not be technically feasible due to the low water solubility.
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