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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
The experimental work associated with this study was carried out between 11 November 2016 and 22 March 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Test substances: (2S)-5-oxopyrrolidine-2-carboxylic acid Technical Materials
Acid Source: (2S)-5-oxopyrrolidine-2-carboxylic acid (Acid Source)
Salt Source: (2S)-5-oxopyrrolidine-2-carboxylic acid (Potassium Salt)
Received on: 8th November 2016
DNAL Sample Numbers: DNA3730/1-2
Reference Standard: (S)-(-)-2-Pyrrolidinone-5-carboxylic acid reference standard
Received on: 61h January 2017
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
ca. -1.234
Temp.:
20 °C
pH:
ca. 4
Key result
Type:
log Pow
Partition coefficient:
ca. -1.233
Temp.:
20 °C
pH:
ca. 7
Key result
Type:
log Pow
Partition coefficient:
ca. -1.211
Temp.:
20 °C
pH:
ca. 9

Partition Coefficient in 1-0ctanol/Water at 20°C Results

 Description  Raw Data File  Retention Time (mins)  Unit Area  Response Factor  Concentration (mg/mL)  Concentration (g/L)  Pow  log Pow
 0.25mg/mL L-PCA  LS2103S9  5.08  2011.1  0.000124           
L-PCA Ref Standard Partition pH4 low Oct  L2103P1 5.16   404.93          0.05024  0.5024  0.05725  -1.242
 L-PCA Ref Standard Partition pH4 mid Oct  L2103P2   5.14  598.31  0.07424  0.7424  0.05652  -1.248
L-PCA Ref Standard Partition pH4 high Oct  L2103P3   5.12  859.59  0.10666  1.0666  0.06204  -1.207
0.25mg/mL L-PCA  LS2103S10  5.08  2018.6  0.000124       Mean of three results:  -1.232
 L-PCA Ref Standard Partition pH7 low Oct   L2103P4   5.16  407.28          0.05031  0.5031  0.05874  -1.231
  L-PCA Ref Standard Partition pH7 mid Oct   L2103P5   5.14  599.36  0.07404  0.7404  0.05807  -1.236
  L-PCA Ref Standard Partition pH7 high Oct  L2103P6    5.13  830.45  0.10259  1.0259  0.05902  -1.229
0.25mg/mL L-PCA  LS2103S11  5.08  2029.0  0.000124       Mean of three results:  -1.232
 L-PCA Ref Standard Partition pH9 low Oct  L2103P7    5.16  415.08          0.05127  0.5127  0.06118  -1.213
 L-PCA Ref Standard Partition pH9 mid Oct  L2103P8    5.14  643.81  0.07952  0.7952  0.06118  -1.213
 L-PCA Ref Standard Partition pH9 high Oct  L2103P9    5.12  854.64  0.10556  1.0556  0.06206  -1.207
0.25mg/mL L-PCA  LS2103S12  5.08  2019.3  0.000124       Mean of three results:  -1.211
 L-PCA Ref Standard Partition pH4 low Wat  L2103P10    5.13  710.60          0.008776  8.776
 L-PCA Ref Standard Partition pH4 mid Wat  L2103P11   5.11  1071.4  0.13232  13.232
 L-PCA Ref Standard Partition pH4 high Wat  L2103P12   5.10  1392.1  0.17257  17.257
0.25mg/mL L-PCA  LS2103S13  5.09  2029.3  0.000123     
 L-PCA Ref Standard Partition pH7 low Wat   L2103P13  5.14  700.93          0.08635  8.636
 L-PCA Ref Standard Partition pH7 mid Wat   L2103P14  5.12  1034.9  0.12750  12.750
 L-PCA Ref Standard Partition pH7 high Wat   L2103P15  5.10  1411.0  0.17383  17.383
0.25mg/mL L-PCA  LS2103S14  5.09  2029.2  0.000124     
 L-PCA Ref Standard Partition pH9 low Wat  L2103P16  5.14  677.46          0.08380  8.3801
 L-PCA Ref Standard Partition pH9 mid Wat  L2103P17   5.12  1050.7 0.12997   12.997
 L-PCA Ref Standard Partition pH9 high Wat  L2103P18   5.10  1374.9  0.17008  17.008
0.25mg/mL L-PCA  LS2103S15  5.09  2012.9

Where for the n-Octanol Partition Samples:

Response Factor= 0.25/ Mean Standard Unit Area

Concentration (mg/mL) =Response Factor x Unit Area

Concentration (g/L) =Concentration (mg/mL) x Dilution Factor x (Standard Purity/100)

Standard Purity= 100%

Dilution Factor= 1: 10

Where for the Water Partition Samples:

Response Factor= 0.25/ Mean Standard Unit Area

Concentration (mg/mL) =Response Factor x Unit Area

Concentration (g/L) =Concentration (mg/mL) x Dilution Factor x (Standard Purity/I 00)

Standard Purity = 100%

Dilution Factor= 1: 10 then 1: 10

Where:

Pow= n-Octanol Concentration (g/L)/ Water Concentration (g/L)

Log Pow = Log (Pow)

Conclusions:
According to the results obtained in this test, the mean Partition Coefficient of 1-0ctanol and Water of (2S)-5-oxopyrrolidine-2-carboxylic acid has a Log POW of -1.234 (20°C. and pH4); Log POW of -1.233 (20°C and pH7) and Log POW of -1.211 (20°C and pH9).

Description of key information

The mean Partition Coefficient of 1-0ctanol and Water of (2S)-5-oxopyrrolidine-2-carboxylic acid has a Log POW of -1.234 (20°C. and pH4); Log POW of -1.233 (20°C and pH7) and Log POW of -1.211 (20°C and pH9). 

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.233
at the temperature of:
20 °C

Additional information