Registration Dossier
Registration Dossier
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EC number: 229-782-3 | CAS number: 6731-36-8
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:
- September 10, 2010 to October 20, 2010
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results. The study report was conclusive, done to a valid guideline and the study was conducted under GLP conditions.
- 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:
- Date of Certificate: November 12, 2008
- Type of method:
- other: not applicable
- Media:
- other: EXAMPLE: Not applicable.
- Radiolabelling:
- no
- Test temperature:
- 25 °C
- Details on study design: HPLC method:
- HPLC-Conditions
Apparatus: Varian autosampler ProStar 410
Varian pump ProStar 230
Varian UV/VIS detector 325
Jones column oven 7990
Column: LiChrosphere 100 CN, part. size 5 µm, 250 mm x 4 mm
HPLC Eluent: Water / acetonitrile (45:55; v/v); pH 6.78
Detection: Test item: 210 nm
Reference items: 210 nm
Sodium nitrate: 210 nm
Temperature: 25 °C
Injection Volume: 20 µL
Flow: 1.0 mL/min
Run Time: 20minutes
Retention Times: See Table 1 - Analytical monitoring:
- not required
- Type:
- Koc
- Value:
- 133 377
- Type:
- log Koc
- Value:
- 5.1
- Transformation products:
- not measured
- Validity criteria fulfilled:
- yes
- Remarks:
- EXAMPLE:
- Conclusions:
- The log of the adsorption coefficient (KOC) of di-tert-butyl 3,3,5-trimethylcyclohexylidene diperoxide was calculated to be log KOC = 5.1 which is equal to a KOC value of 133377 using the HPLC method. This value indicates that di-tert-butyl 3,3,5-trimethylcyclohexylidene diperoxide is immobile.
- Executive summary:
The log of the adsorption coefficient (KOC) of di-tert-butyl 3,3,5-trimethylcyclohexylidene diperoxide was estimated to be
log KOC= 5.1 which is equal to a KOC value of 133377
using the HPLC method. This value indicates that di-tert-butyl 3,3,5-trimethylcyclohexylidene diperoxide will be adsorbed by organic carbon in soil. Di-tert-butyl 3,3,5-trimethylcyclohexylidene diperoxide can be classified to be immobile according these study results.
Reference
The test item solution was injected three times and the combined reference solution was injected six times. The dead time solution was injected three times. In the present study the reference items covered the range of log KOC 1.25 to log KOC 5.63. The log KOC of the test item was calculated using a regression curve (log k' vs. log KOC) and was found to be 5.1, which is equal to a KOCvalue of 133377(see Table 3).
A typical HPLC chromatogram of the reference standard mixture is shown in the attached Figure 1. An HPLC chromatogram of the test item is shown in the attached Figure 2. A typical chromatogram of the determination of the dead-time is given in the attached Figure 3. The chromatography of the test item resulted in one peak with a reproducible retention time. The HPLC method was therefore considered to be suitable for the purpose of the study.
The retention times of the individual measurements of the reference items, test item and the dead time are given in Table 1. The capacity factor (k’) was calculated for each reference item using the retention times. Log k’ was plotted versus log KOCfor each component to obtain a regression curve (Table 2 and Figure 4).
The tabulated values of Table 2 and 3 represent rounded mean results, which were obtained by calculation using the exact raw data.
Table 1 Retention Times in Minutes of the Reference Items and the Test Item
|
1strun |
2ndrun |
3rdrun |
4thrun |
5thrun |
6thrun |
Sodium nitrate (= dead time) |
1.444 |
1.440 |
1.439 |
|
|
|
Reference Items: |
||||||
Acetanilide |
2.950 |
2.946 |
2.967 |
2.940 |
2.943 |
2.940 |
Isoproturon |
3.342 |
3.339 |
3.370 |
3.325 |
3.333 |
3.328 |
Linuron |
3.531 |
3.529 |
3.563 |
3.510 |
3.521 |
3.514 |
Pyrazophos |
3.884 |
3.883 |
3.920 |
3.856 |
3.870 |
3.860 |
Diclofop-methyl |
4.233 |
4.234 |
4.273 |
4.198 |
4.217 |
4.205 |
2,4-DDT |
4.907 |
4.911 |
4.952 |
4.873 |
4.889 |
4.875 |
di-tert-butyl 3,3,5-trimethylcyclohexylidene diperoxide: |
|
|
|
|||
TestItemPeak |
4.615 |
4.682 |
4.692 |
|
|
|
Table 2 Results of Linear Regression of Log k’ vs. Log KOC
|
Number |
Mean retention time |
k' |
log k' |
log KOC |
Sodium nitrate (= dead time) |
3 |
1.44 |
- |
- |
|
Reference Items: |
|||||
Isoproturon |
6 |
3.34 |
1.32 |
0.12 |
1.86 |
Linuron |
6 |
3.53 |
1.45 |
0.16 |
2.59 |
Pyrazophos |
6 |
3.88 |
1.69 |
0.23 |
3.65 |
Diclofop-methyl |
6 |
4.23 |
1.93 |
0.29 |
4.20 |
2,4-DDT |
6 |
4.90 |
2.40 |
0.38 |
5.63 |
|
slope = |
|
|
|
0.078 |
Linear Regression: |
y-axis intercept = |
-0.050 |
|||
|
Correlation coefficient (r) = |
0.990 |
|||
Table 3 Result of di-tert-butyl 3,3,5-trimethylcyclohexylidene diperoxide Analyses
Number |
Retention time |
k' |
log k' |
log KOC |
Mean |
KOC |
Mean |
TestItemPeak |
|||||||
1 |
4.62 |
2.20 |
0.3429429 |
5.0 |
5.1 |
109145.1 |
133376.95 |
2 |
4.68 |
2.25 |
0.3520151 |
5.2 |
142623.1 |
||
3 |
4.69 |
2.26 |
0.353353 |
5.2 |
148362.7 |
||
Description of key information
Koc determined using HPLC method
Key value for chemical safety assessment
- Koc at 20 °C:
- 133 377
Additional information
The log of the adsorption coefficient (KOC) of di-tert-butyl 3,3,5-trimethylcyclohexylidene diperoxide was estimated to be
log KOC= 5.1 which is equal to a KOCvalue of 133377
using the HPLC method. This value indicates that di-tert-butyl 3,3,5-trimethylcyclohexylidene diperoxide will be adsorbed by organic carbon in soil. Di-tert-butyl 3,3,5-trimethylcyclohexylidene diperoxide can be classified to be immobile according these study results.
These results are supported by the QSAR.
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