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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:
2018-04-10 to 2018-04-13
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
yes
Remarks:
standards were injected separately instead of simultaneously
Qualifier:
according to guideline
Guideline:
other: Council Regulation (EC) No. 266/2016, Method A.24
Version / remarks:
2016
Deviations:
yes
Remarks:
standards were injected separately instead of simultaneously
GLP compliance:
yes (incl. QA statement)
Remarks:
signed 2017-01-03
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Store in the original container. Store container tightly closed in a dry, cool, dark and well ventilated place.
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
4.65
Temp.:
24.8 °C
pH:
4
Type:
log Pow
Partition coefficient:
4.33
Temp.:
24.8 °C
pH:
7
Type:
log Pow
Partition coefficient:
2.66
Temp.:
25.4 °C
pH:
9
Details on results:
pH Values of the Buffer Solutions
pH Value 4 7 9
adjusted value 4.003 6.973 9.001
after analysis 4.005 6.816 8.832

Signal-to-Noise
The signal-to-noise ratio for the void time marker, reference items and the test item was > 3.

pH4
- Temperature [°C]: min. 24.8 / max. 25.0 / mean 24.8
- Void Time (t0) [min]: No.1: 0.420 / No.2: 0.418 / No.3: 0.419 / Mean: 0.419
- Calibration: The correlation coefficient r for the first and second calibration was > 0.9.

pH7
- Temperature [°C]: min. 24.7 / max. 24.8 / mean 24.8
- Void Time (t0) [min]: No.1: 0.417 / No.2: 0.419 / No.3: 0.417 / Mean: 0.418
- Calibration: The correlation coefficient r for the first and second calibration was > 0.9.

pH9
- Temperature [°C]: min. 25.2 / max. 25.5 / mean 25.4
- Void Time (t0) [min]: No.1: 0.433 / No.2: 0.431 / No.3: 0.431 / Mean: 0.432
- Calibration: The correlation coefficient r for the first and second calibration was > 0.9.

Summarized Results of the Partition Coefficient of the Test Item

Test item

Signal

Peak area
[%]

logPOW

Weighted average

mean

1stCalibration

2ndCalibration

Mean

pH 4

1

  0.10

3.17 ± 0.06
3.02 to 3.32 (95 % CI)

3.17 ± 0.06
3.02 to 3.32 (95 % CI)

3.17

4.65

2

99.37

4.65 ± 0.09
4.45 to 4.86 (95 % CI)

4.65 ± 0.09
4.45 to 4.86 (95 % CI)

4.65

3

  0.54

5.51 ± 0.11
5.24 to 5.77 (95 % CI)

5.51 ± 0.11
5.24 to 5.77 (95 % CI)

5.51

pH 7

1

21.52

3.14 ± 0.06
2.99 to 3.30 (95 % CI)

3.15 ± 0.06
2.99 to 3.30 (95 % CI)

3.15

4.33

2

78.48

4.66 ± 0.08
4.46 to 4.86 (95 % CI)

4.66 ± 0.08
4.46 to 4.86 (95 % CI)

4.66

pH 9

1

  2.47

2.14 ± 0.02
2.09 to 2.19 (95 % CI)

2.14 ± 0.02
2.09 to 2.19 (95 % CI)

2.14

2.66

2

97.53

2.67 ± 0.03
2.60 to 2.74 (95 % CI)

2.67 ± 0.03
2.60 to 2.74 (95 % CI)

2.67

POW  : Partition coefficient(n-octanol / water)

CI     : Confidence Interval

The identity of the test item signals was verified via additional MS‑detection.

Validity Criteria

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

- The value of log POW 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:
The partition coefficient log Pow of N-[2-(4-oxo-4H-3,1-benzoaxin-2-yl)phenyl] naphthalene-2-sulphonamide was determined to be:
pH4: 3.17, 4.65 (main) and 5.51 with a weighted average mean value of 4.65 (24.8 °C)
pH7: 3.15 and 4.66 with a weighted average mean value of 4.33 (24.8 °C)
pH9: 2.14 and 2.67 (main) with a weighted average mean value of 2.66 (25.4 °C)

Description of key information

The partition coefficient log POW of N-[2-(4-oxo-4H-3,1-benzoaxin-2-yl)phenyl] naphthalene-2-sulphonamide was determined to be:

pH4: 3.17, 4.65 (main) and 5.51 with a weighted average mean value of 4.65 (24.8 °C)

pH7: 3.15 and 4.66 with a weighted average mean value of 4.33 (24.8 °C)

pH9: 2.14 and 2.67 (main) with a weighted average mean value of 2.66 (25.4 °C)

Key value for chemical safety assessment

Additional information

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