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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
17-21 Sep 2015
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
GLP compliance:
yes (incl. QA statement)
Remarks:
Hess. Ministerium fur Umwelt, ländlichen Raum und Verbraucherschutz, Wiesbaden, Germany
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
0.6
Temp.:
24 °C
pH:
4
Type:
log Pow
Partition coefficient:
0.7
Temp.:
24 °C
pH:
7
Type:
log Pow
Partition coefficient:
0.6
Temp.:
24 °C
pH:
9

Individual results pH 4:

Experiment: 1A 1B 2A 2B 3A 3B
Phase ratio
1-octanol : aqueous phase		 1 : 2 1 : 2 1 : 1 1 : 1 2 : 1 2 : 1
Volume of the 1-octanol
phase [mL]		 5 5 10 10 20 20
Volume of the aqueous
phase [mL]		 10 10 10 10 10 10
Concentration in the
1-octanol phase [mg/L]*		 1485.3 1478.5 884.5 881.0 488.2 490.9
Concentration in the
aqueous phase [mg/L]*		 350.9 356.5 211.6 210.2 120.9 117.9
Mass balance [mg] 10.936 10.958 10.961 10.912 10.973 10.997
Mass balance [%] 100 101 101 100 101 101
pH of the aqueous phase 4.02 4.02 4.02 4.02 4.02 4.02

*rounded values

Partition coefficients at pH 4:

Exp. Pow* Average Pow SD RSD [%] Log Pow
1A
1B		 4.23
4.15		 4.19 0.06 1.4 0.62
2A
2B		 4.18
4.19		 4.19 0.01 0.2 0.62
3A
3B		 4.04
4.16		 4.10 0.09 2.2 0.61
 Average Pow    Pow*=4.2  0.05  1.2  

* rounded values


Individual results pH 7:

Experiment: 1A 1B 2A 2B 3A 3B
Phase ratio
1-octanol : aqueous
phase		 1 : 2 1 : 2 1 : 1 1 : 1 2 : 1 2 : 1
Volume of the 1-octanol
phase [mL]		 5 5 10 10 20 20
Volume of the aqueous
phase [mL]		 10 10 10 10 10 10
Concentration in the
1-octanol phase [mg/L]*		 1603.7 1592.6 923.3 932.3 471.2 517.7
Concentration in the
aqueous phase [mg/L]*		 346.3 344.5 206.1 205.7 114.4 114.5
Mass balance [mg] 11.482 11.408 11.294 11.380 10.568 11.499
Mass balance [%] 103 102 101 102 95 103
pH of the aqueous
phase		 7.02 7.01 7.01 7.00 7.00 7.00

* rounded values

Partition coefficients at pH 7:

Exp. Pow* Average Pow SD RSD [%] Log Pow
1A
1B		 4.63
4.62		 4.63 0.01 0.1 0.67
2A
2B		 4.48
4.53		 4.51 0.04 0.8 0.65
3A
3B		 4.12
4.52		 4.32 0.28 6.6 0.64
 Average Pow    Pow* = 4.5  0.15  0.34  

* rounded values

Individual results pH 9:

Experiment: 1A 1B 2A 2B 3A 3B
Phase ratio
1-octanol : aqueous
phase		 1 : 2 1 : 2 1 : 1 1 : 1 2 : 1 2 : 1
Volume of the 1-octanol
phase [mL]		 5 5 10 10 20 20
Volume of the aqueous
phase [mL]		 10 10 10 10 10 10
Concentration in the
1-octanol phase [mg/L]*		 1506.5 1501.3 891.2 883.8 491.8 484.2
Concentration in the
aqueous phase [mg/L]*		 352.6 345.3 207.8 208.3 115.6 115.6
Mass balance [mg] 11.059 10.960 10.990 10.921 10.992 10.840
Mass balance [%] 101 100 100 100 100 99
pH of the aqueous
phase		 9.00 9.01 9.02 9.02 9.04 9.04

* rounded values

Partition coefficients at pH 9:

Exp. Pow* Average Pow SD RSD [%] Log Pow
1A
1B		 4.27
4.35		 4.31 0.05 1.2 0.63
2A
2B		 4.29
4.24		 4.27 0.03 0.8 0.63
3A
3B		 4.25
4.19		 4.22 0.05 1.1 0.63
 Average Pow    Pow* = 4.3  0.04 1.0  

* rounded values





Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
GLP compliance:
yes
Remarks:
study conducted not formally, but essentially in compliance with GLP standards
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
0.57
Temp.:
21 °C

pH not reported. Log Pow corresponds to Pow value of 3.70.


Description of key information

log Pow at 24 °C: 0.7 at pH 7; 0.6 at pH 4 and pH 9 (OECD 107, EU A.8, flask method)

Key value for chemical safety assessment

Log Kow (Log Pow):
0.7
at the temperature of:
24 °C

Additional information

In an earlier determination according to OECD 107 (flask method), a log Pow value of 0.57 was obtained at 21 °C, pH not reported. This study is supporting.