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EC number: 266-737-7 | CAS number: 67584-59-2
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- June 2, 2015 - June 16, 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Guideline study conducted under GLP compliance without restrictions.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 4.89
- Temp.:
- 22 °C
- Remarks on result:
- other: pH not measured, RSD% = 1.0%.
- Details on results:
- The determined Kow values ranged from 59700 to 115000 for all six samples. The average Kow values were 70900, 87600 and 73200 for the 1:1, 2:1 and 1:2 octanol: water ratio. The overall average Kow was 77200, and overall RSD% was 12%.
The average log Kow values were 4.85, 4.94 and 4.86 for the 1:1, 2:1 and 1:2 octanol: water ratio. The overall average log Kow was 4.89, and overall RSD% was 1.0%. - Conclusions:
- The determined log Kow for C4 sulfonamido methacrylate at ambient temperature (22 ± 1°C) was 4.89 with a RSD% of 1%.
- Executive summary:
The n-octanol/water partition coefficient (Kow) for C4 sulfonamido methacrylate was determined according to the shake-flask method described in OECD 107 “Partition Coefficient (n-Octanol/Water), Shake Flask Method”. Duplicate determinations were performed at test ratios of 1:1, 2:1 and 1:2 (v:v) of n-octanol/ water. The octanol/water mixtures were rotated end-over-end on their transverse axis at ~28 rpm at ambient temperature (22 ± 1 °C) for 4 hours. After mixing, triplicate aliquots of n-octanol phase and water phase were removed and analyzed using HPLC/MS/MS.
The average Kow values for the1:1, 2:1 and 1:2 (v:v) of n-octanol/ water were 70900, 87600 and 73200, respectively. The overall average Kow was 77200 with RSD of 12%. This corresponds to a log(Kow) value of 4.89 (RSD 1.0%).
This is a guideline study conducted under GLP compliance. Therefore, it is considered reliable without restrictions.
Reference
Table 1: Summary of n-Octanol/Water Partition Coefficient Log(Kow) for C4 sulfonamido methacrylate
Ratio (n-Octanol : Water) |
Replicate |
Conc. in water phase (ng/mL)(1,3) |
Conc. in octanol phase (ng/mL)(2,3) |
Kow |
Average Kow (RPD%) |
Log Kow |
1:1 |
1 |
17.5 |
1080000 |
61600 |
70900 (26%) |
4.85 |
2 |
13.4 |
1070000 |
80100 |
|||
2:1 |
1 |
10.1 |
1160000 |
115000 |
87600 (63%) |
4.94 |
2 |
18.3 |
1100000 |
60200 |
|||
1:2 |
1 |
18.3 |
1090000 |
59700 |
73200 (37%) |
4.86 |
2 |
13.2 |
1140000 |
86600 |
|||
Overall average
|
77200 |
77200 |
4.89 |
|||
Standard deviation |
21700 |
9080 |
0.05 |
|||
Overall RSD%
|
28% |
12% |
1.0% |
|||
(1) Results of LCSs showed the method accuracy was 79.8% for water phase. The analytical measurement uncertainty (95% CI) was ± 10% for water phase results.
(2) Results of LCSs showed the method accuracy was 109% for octanol phase. The analytical measurement uncertainty (95% CI) was ± 8.7% for octanol phase results.
(3) Average of triplicate aliquot of each phase, RSDs for triplicate results were less than 15%.
Description of key information
The determined log Kow for C4 sulfonamido methacrylate at ambient temperature (22 ± 1°C) was 4.89 with a RSD% of 1%.
Key value for chemical safety assessment
Additional information
The n-octanol/water partition coefficient (Kow) for C4 sulfonamido methacrylate was determined according to the shake-flask method described in OECD 107 “Partition Coefficient (n-Octanol/Water), Shake Flask Method”. Duplicate determinations were performed at test ratios of 1:1, 2:1 and 1:2 (v:v) of n-octanol/water. The octanol/water mixtures were rotated end-over-end on their transverse axis at ~28 rpm at ambient temperature (22 ± 1 °C) for 4 hours. After mixing, triplicate aliquots of n-octanol phase and water phase were removed and analyzed using HPLC/MS/MS.
The average Kow values for the 1:1, 2:1 and 1:2 (v:v) of n-octanol/water were 70900, 87600 and 73200, respectively. The overall average Kow was 77200 with RSD of 12%. This corresponds to a log(Kow) value of 4.89 (RSD 1.0%).
This is a guideline study conducted under GLP compliance. Therefore, it is considered reliable without restrictions.
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