[No public or meaningful name is available]

Adsorption / desorption

Administrative data

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

key study

Study period:

21st December 2020 to 25th February 2021

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2021

Report date:

2021

Materials and methods

Test guideline

Test guideline 1

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

Test guideline 2

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

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC estimation method

Media:

other: A commercially available cyanopropyl reverse phase HPLC column containing lipophilic and polar moieties was used.

Test material

Test material information

Constituent 1

Reference substance name:

Reaction mass of 2(R/S)‐1‐{[(1R,2S,5R,8S)‐4,4,8‐trimethyltricyclo[6.3.1.0~2,5~]dodecan‐1‐yl]oxy}pentan‐2‐o and 2(R/S)‐1‐{[(1S,2S,5R,8R)‐1,4,4‐trimethyltricyclo[6.3.1.0~2,5~]dodecan‐8‐yl]oxy}pentan‐2‐ol

Molecular formula:

C20H36O2

IUPAC Name:

Reaction mass of 2(R/S)‐1‐{[(1R,2S,5R,8S)‐4,4,8‐trimethyltricyclo[6.3.1.0~2,5~]dodecan‐1‐yl]oxy}pentan‐2‐o and 2(R/S)‐1‐{[(1S,2S,5R,8R)‐1,4,4‐trimethyltricyclo[6.3.1.0~2,5~]dodecan‐8‐yl]oxy}pentan‐2‐ol

Test material form:

liquid: viscous

Details on test material:

Chemical name: 1‐[(4,4,8‐trimethyltricyclo[6.3.1.02,5]dodecan‐1‐yl)oxy]pentan‐2‐ol and 1‐[(1,4,4‐trimethyltricyclo[6.3.1.02,5]dodecan‐8‐yl)oxy]pentan‐2‐ol and isomers

Specific details on test material used for the study:

Test Item

Identification: FRET 18-0091

Chemical name: 1‐[(4,4,8‐trimethyltricyclo[6.3.1.02,5]dodecan‐1‐yl)oxy]pentan‐2‐ol and 1‐[(1,4,4‐trimethyltricyclo[6.3.1.02,5]dodecan‐8‐yl)oxy]pentan‐2‐ol and isomers

Appearance: light yellow viscous liquid

Batch: RDEA571-42

Purity: 92.0%

Expiry date: 01 December 2021

Storage conditions: room temperature, in the dark

Radiolabelling:

no

Study design

Test temperature:

Column temperature: 30 °C

HPLC method

Details on study design: HPLC method:

Determination of retention time
The sample, dead time and reference standard solutions were injected in duplicate using the following HPLC parameters:

HPLC System: Agilent Technologies 1260, with workstation and autosampler

Detector types: variable wavelength (VW) mass selective (MS)

Column: XSelect HSS Cyano 5 µm (150 x 4.6 mm id)

Column temperature: 30 °C

Mobile phase: methanol:purified water (55:45 v/v)

pH of mobile phase: 5.8

Flow-rate: 1.0 mL/min

Injection volume: 10 µL

VW detector wavelength: 210 nm

Batch equilibrium or other method

Details on test conditions:

The test system utilized a high performance liquid chromatograph. A commercially available cyanopropyl reverse phase HPLC column containing lipophilic and polar moieties was used.

Results and discussion

Adsorption coefficient

Key result

Sample No.:

#1

Type:

log Koc

Value:

5.04 - <= 5.63

pH:

5.8

Temp.:

30 °C

Any other information on results incl. tables

Calibration

The retention times of the dead time and the retention times, capacity factors and log₁₀ K_oc values for the reference standards are shown in the following table:

Table 17

Standard	Retention Time (min)		Mean Retention Time (min)	Capacity Factor (k')	Log10 k'	Log10 Koc
	Injection 1	Injection 2
Formamide (dead time)	1.910	1.911	1.911	-	-	-
Acetanilide	2.625	2.621	2.623	0.373	-0.428	1.25
Atrazine	3.610	3.612	3.611	0.890	-5.06 x 10^-2	1.81
Isoproturon	3.846	3.845	3.846	1.01	5.53 x 10^-3	1.86
Triadimenol	5.133	5.139	5.136	1.69	0.228	2.40
Linuron	5.283	5.283	5.283	1.77	0.247	2.59
Naphthalene	4.566	4.571	4.569	1.39	0.143	2.75
Endosulfan-diol	6.533	6.538	6.536	2.42	0.384	3.02
Fenthion	7.785	7.797	7.791	3.08	0.488	3.31
a-Endosulfan	10.928	10.949	10.939	4.73	0.674	4.09
Diclofop-methyl	11.910	11.911	11.911	5.23	0.719	4.20
Phenanthrene	8.530	8.471	8.501	3.45	0.538	4.09
DDT	23.086	23.071	23.079	11.1	1.05	5.63

Adsorption Coefficient

The retention time, capacity factor and log₁₀ K_oc values determined for the sample are shown in the following table:

Table 18

Peak	Injection	Retention Time (min)	Capacity Factor (k')	Log10 k'	Log10 Koc	Mean Log10 Koc	Koc
1	1	18.502	8.68	0.939	5.05	5.04	1.11 x 10^5
	2	18.498	8.68	0.939	5.05
2	1	21.306	10.2	1.01	5.27	5.27	1.84 x 10^5
	2	21.325	10.2	1.01	5.27
3-5	1	≥23.576	>11.3	>1.05	>5.63	>5.63	>4.27 x 10^5
	2	≥23.573	>11.3	>1.05	>5.63

Overall log₁₀ K_oc: Over the range 5.04 to >5.63
Overall adsorption coefficient: Over the range 1.11 x 10⁵ to >4.27 x 10⁵

Discussion 

As a variable wavelength detector and a mass selective detector were used to detect the reference items and test item respectively, there was a short time difference.   Therefore, the retention times of the test item were corrected by subtraction of this difference (0.040 minutes).

The ion mass (m/z 331.2) used to detect the test item represented the sodium adduct of the parent material.

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

The adsorption coefficient of the test item has been determined to be over the range
1.11 x 105 to >4.27 x 105, log10 Koc of 5.04 to >5.63.

Executive summary:

The determination was carried out by the HPLC screening method, using a procedure designed to be compatible with Method C.19 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 adsorption coefficient of the test item has been determined to be over the range
1.11 x 105 to >4.27 x 105, log10 Koc of 5.04 to >5.63.