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EC number: 201-186-8 | CAS number: 79-21-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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.
Referenceopen allclose all
The calculations were preformed with the computer software Prolog P using the Hansch and CDR (Rekker) fragmental database.
None
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
