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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:
01 - 02 December 2016
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:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
Regulation (EC) No 440/2008
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:
2.53
Temp.:
25 °C
pH:
7
Remarks on result:
other: T not determined
Remarks:
Log Pow of N-propylphthalimide (95% confidence limits: 2.42–2.63)
Key result
Type:
log Pow
Partition coefficient:
3.03
Temp.:
25 °C
pH:
7
Remarks on result:
other: T not determined
Remarks:
Log Pow of N-sec-butylphthalimide (95% confidence limits: 2.91–3.15)
Key result
Type:
log Pow
Partition coefficient:
3.11
Temp.:
25 °C
pH:
7
Remarks on result:
other: T not determined
Remarks:
Log Pow of N-butylphthalimide (95% confidence limits: 2.98–3.23)
Details on results:
The dead time was determined to be 1.44 min.

The log Pow value for the first test item component (N-propylphthalimide) was determined to be 2.53 (95% confidence limits: 2.42–2.63) in the single injection run and 2.53 (95% confidence limits: 2.42–2.63) in the mixed injection run.
The log Pow value for the second test item component (N-sec-butylphthalimide) was determined to be 3.03 (95% confidence limits: 2.91–3.15) in the single injection run and 3.03 (95% confidence limits: 2.91–3.15) in the mixed injection run.
The log Pow value for the third test item component (N-butylphthalimide) was determined to be 3.11 (95% confidence limits: 2.98–3.23) in the single injection run and 3.11 (95% confidence limits: 2.98–3.23) in the mixed injection run.
Consequently, the log Pow values of the three, main components of the test item calculated as the mean of both determinations, are 2.53 for N-propylphthalimide (95% confidence limits: 2.42–2.63), 3.03 for N-sec-butylphthalimide (95% confidence limits: 2.91–3.15) and 3.11 for N-butylphthalimide (95% confidence limits: 2.98–3.23) at a pH of 7.0.

Regression for the determination of the log POW value of the three constituents with the single injection run:

Plot log Pow vs log k:

 coefficient of regression (r2) 0.997
 intercept 1.246
 slope 1.68

N-propylphthalimide

log Pow and

95% confidence interval for log Pow

2.53 (2.42 - 2.63)

N-sec-butylphthalimide 

log Pow and

95% confidence interval for log Pow

3.03 (2.91 - 3.15)

N-butylphthalimide 

log Pow and

95% confidence interval for log Pow

 3.11 (2.98 - 3.23)

Regression for the determination of the log POW value of the three constituents with the mixed injection run:

Plot log Pow vs log k:

 coefficient of regression (r2) 0.997
 intercept 1.245
 slope 1.68

N-propylphthalimide

log Pow and

95% confidence interval for log Pow

2.53 (2.42 - 2.63)

N-sec-butylphthalimide 

log Pow and

95% confidence interval for log Pow

3.03 (2.91 - 3.15)

 N-butylphthalimide 

log Pow and

95% confidence interval for log Pow

  3.11 ( 2.98 - 3.23)

Conclusions:
The HPLC method was applied for the determination of the log Pow of the test item “Reaction mass of N-butylphthalimide and N-propylphthalimide and N-sec-butylphthalimide” (CAS No. 1515-72-6). The log Pow values of the three, main components of the test item, calculated as the mean of two determinations, are 2.53 for N-propylphthalimide, 3.03 for N-sec-butylphthalimide and 3.11 for N-butylphthalimide at a pH of 7.0.
Executive summary:

The log Pow values of the three, main components of the test item “Reaction mass of N-butylphthalimide and N-propylphthalimide and N-sec-butylphthalimide” were determined according to TG OECD 117. These determinations are based upon a regression analysis of the log Pow values of reference items against their respective retention times as determined by HPLC analysis. The log Pow values were determined at the environmentally relevant pH of 7.0.

The following reference items were used: 4 -Acetylpyridine, Aniline, Nitrobenzene, Chlorobenzene, Ethylbenzene and Benzyl benzoate. The dead time of the HPLC system was determined with Thiourea.

This set of reference items yielded a calibration with log Pow values ranging from 0.5 to 4.0 and retention times ranging from 1.95 min to 54.9 min. The dead time of the HPLC system was 1.44 min.

Two determinations of the log Pow value of the three, main components of the test item were conducted: first, by injecting each reference item and the test item separately; secondly, by injecting all of them together.

The log Pow value for the first test item component (N-propylphthalimide) was determined to be 2.53 (95% confidence limits: 2.42–2.63) in the single injection run and 2.53 (95% confidence limits: 2.42–2.63) in the mixed injection run.

The log Pow value for the second test item component (N-sec-butylphthalimide) was determined to be 3.03 (95% confidence limits: 2.91–3.15) in the single injection run and 3.03 (95% confidence limits: 2.91–3.15) in the mixed injection run.

The log Pow value for the third test item component (N-butylphthalimide) was determined to be 3.11 (95% confidence limits: 2.98–3.23) in the single injection run and 3.11 (95% confidence limits: 2.98–3.23) in the mixed injection run.

The determinations are valid since the values of log Pow derived from these two repeated measurements fall within +- 0.1 log units.

Consequently, the log Pow values of the three, main components of the test item, calculated as the mean of both determinations, are 2.53 for N-propylphthalimide (95% confidence limits: 2.42–2.63), 3.03 for N-sec-butylphthalimide (95% confidence limits: 2.91–3.15) and 3.11 for N-butylphthalimide (95% confidence limits: 2.98–3.23) at a pH of 7.0.

Description of key information

The log POW value for the first test item component (N-propylphthalimide) was determined to be 2.53 (95% confidence limits: 2.42–2.63) in the single injection run and 2.53 (95% confidence limits: 2.42–2.63) in the mixed injection run. The log POW value for the second test item component (N-sec-butylphthalimide) was determined to be 3.03 (95% confidence limits: 2.91–3.15) in the single injection run and 3.03 (95% confidence limits: 2.91–3.15) in the mixed injection run. The log POW value for the third test item component (N-butylphthalimide) was determined to be 3.11 (95% confidence limits: 2.98–3.23) in the single injection run and 3.11 (95% confidence limits: 2.98–3.23) in the mixed injection run. The determinations are valid since the values of log POW derived from these two repeated measurements fall within ±0.1 log units.

Consequently, the log POW values of the three, main components of the test item calculated as the mean of both determinations, are 2.53 for N-propylphthalimide (95% confidence limits: 2.42–2.63), 3.03 for N-sec-butylphthalimide (95% confidence limits: 2.91–3.15) and 3.11 for N-butylphthalimide (95% confidence limits: 2.98–3.23) at a pH of 7.0

Key value for chemical safety assessment

Additional information

The log Pow value for constituent N-butylphthalimide is 3.11 at a pH of 7.0.

The log Pow value for constituent N-propylphthalimide is 2.53 at a pH of 7.0.

The log Pow value for constituent N-sec-butylphthalimide is 3.03 at a pH of 7.0.