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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline followed
Principles of method if other than guideline:
other: Calculation
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
>= -1.3 - <= -1.2
Temp.:
25 °C
Remarks on result:
other: Calculation

The calculations were preformed with the computer software Prolog P using the Hansch and CDR (Rekker) fragmental database.

Conclusions:
Pure acetic acid cannot be used in an aqueous solution. In that case peracetic acid would dissociate into acetic acid and hydrogen peroxide. The applied calculation is a standard method in the pharmaceutical industry to calculate the partition coefficient.
Executive summary:

The calculated value with a log Pow of about -1.25 is derived from two different calculations which result in very close numbers.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study without detailed documentation
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-0.52
Temp.:
25 °C
pH:
>= 5 - <= 9
Type:
log Pow
Partition coefficient:
-0.46
Temp.:
25 °C
pH:
5
Type:
log Pow
Partition coefficient:
-0.6
Temp.:
25 °C
pH:
7
Type:
log Pow
Partition coefficient:
-0.66
Temp.:
25 °C
pH:
9
Conclusions:
The log Pow of the test item at 25 °C was determined to be -0.46, -0.6 and -0.66 at pH 5, 7 and 9, respectively.
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
QSAR prediction
Qualifier:
no guideline followed
Principles of method if other than guideline:
other: Calculation method
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-0.23
pH:
5
Remarks on result:
other: calculated
Key result
Type:
log Pow
Partition coefficient:
-0.26
pH:
7
Remarks on result:
other: calculated
Type:
log Pow
Partition coefficient:
-1.2
pH:
9
Remarks on result:
other: calculated

None

Conclusions:
The calculated Log Pow is:
pH = 5: -0.23
pH = 7: -0.26
pH = 9: -1.2
Executive summary:

The calculated Log Pow of the neutral form of peracetic acid is: -0.25.

Description of key information

logPow = -0.26 at pH 7 (calculated)

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.26
at the temperature of:
20 °C

Additional information

The log Pow value of pure peracetic acid cannot be determined in an aqueous solution, as peracetic acid would dissociate into acetic acid and hydrogen peroxide. Therefore, QSAR calculations are applied to calculate the partition coefficient.


According to Thus (1994), the log Pow was calculated to be about -1.25.


According to Byers (1998), the calculated log Pow is -0.46 at pH 5, -0.6 at pH 7 and -0.66 at pH 9, respectively.


According to Brachthold (2007), the calculated log Pow is -0.23 at pH 5, -0.26 at pH 7 and -1.2 at pH 9, respectively.


Based on a weight of evidence approach the value -0.26 at pH 7 of the most recent study from Brachthold (2007) is used as key value.