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Partition coefficient

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Reference
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%.

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%.

 

 

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.

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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