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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:
2018-08-06 to 2018-11-02
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
no
Qualifier:
according to
Guideline:
other: Council Regulation (EC) No. 266/2016, Method A.24, ”Partition Coefficient
Version / remarks:
2016
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1
Temp.:
22.2 °C
Remarks on result:
other: No pH value was measured for the mobile phase, because it is neutral. Additionally, no significant influence of the pH value of the mobile phase is expected for the functional groups of the test item.
Details on results:
The column temperature was measured by a data logger with an interval of 2 minutes. The mean temperature, based on the temperature values obtained during the experimental phase, was within the range of 20 25 °C ± 1 °C during the course of the study.
The signal-to-noise ratio for the void time marker, reference items and the test item was > 3. The HPLC void time (t0) was determined by threefold injection of a solution of 5 mg/L NaNO3. The correlation coefficient r for the first and second calibration was > 0.9. Two individual log Pow values were derived under consideration of the first and second calibration, and a mean value was calculated from these individual log Pow values.

Retention Times, Capacity Factors and Partition Coefficients of the Test Item

2‑Phthalimido ethanesulfonamide (TA-3)

tR
[min]

k

logk

logPOW

1stCalibration

2ndCalibration

7.910

8.79

0.944

1.013 ± 0.042
0.895 to 1.13 (95 % CI)

0.993 ± 0.044
0.872 to 1.11 (95 % CI)

7.989

8.88

0.949

 

Mean

7.950

8.83

0.946

1.00

Validity criteria:

          A signal-to-noise ratio > 3 was provided for signals of concern

          The value of logPOW derived from repeated measurements made under identical conditions and using the same set of reference items fell within a range of ± 0.1 log units.

          The correlation coefficient r for the calibration curves was > 0.9.

 

The column temperature during the measurement did not vary more than± 1 °C

Conclusions:
Two individual log Pow values were derived under consideration of the first and second calibration and a mean value was calculated from these individual log Pow values. The partition coefficient log Pow of 2 Phthalimidoethanesulfonamide (TA-3) was determined at 22.2 °C to be 1.00.

Description of key information

Two individual log Pow values were derived under consideration of the first and second calibration and a mean value was calculated from these individual log Pow values. The partition coefficient log Pow of 2-Phthalimidoethanesulfonamide (TA-3) was determined at 22.2 °C to be 1.00.

Key value for chemical safety assessment

Log Kow (Log Pow):
1
at the temperature of:
22.2 °C

Additional information