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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
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
Remarks:
Danish (Q)SAR Database
Justification for type of information:
1. SOFTWARE: Danish (Q)SAR Database

2. MODEL: EPI WSKOW v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: C(=O)(O)C(C)(CO)CO
Qualifier:
no guideline followed
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES (used for QSAR prediction): C(=O)(O)C(C)(CO)CO
Type:
log Pow
Partition coefficient:
ca. -1.07
Temp.:
25 °C
Remarks on result:
other: QSAR prediced (EPI WSKOW v.1.42)
Conclusions:
Within the Danish (Q)SAR Database report, a log Kow of -1.07 is predicted, using the EPI WSKOW model.
Executive summary:

Within the Danish (Q)SAR Database report, a log Kow of -1.07 is predicted, using the EPI WSKOW model.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2007-05-03
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)
Deviations:
not specified
GLP compliance:
no
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Analytical purity: > 98% GC purity
- Lot/batch No.: 561058
- Storage condition of test material: room temperature
Analytical method:
gas chromatography
other: HPLC with refractive detector
Key result
Type:
log Pow
Partition coefficient:
>= 1.1 - <= 1.15
Temp.:
20 °C
pH:
>= 3.3 - <= 3.4
Details on results:
pH in water phase

pH of the aqueous phase before and after the experiment: before 6.8, after 3.4

 

Flask

Water phase

n-octanol phase

1:1

1.289 mg/ml

0.090 mg/ml

1:2

1.182 mg/ml

0.083 mg/ml

2:1

1.311 mg/ml

0.103 mg/ml

 

Flask

Log Pow

1:1

1.15

1:2

1.15

2:1

1.10

Conclusions:
The Log Pow of Bis-MPA is -1.1 at 20 °C.
Executive summary:

In a study according to OECD Guideline 107 the Log Pow of Bis-MPA was determined to be -1.1 at 20 °C using the shake flask method.

Description of key information

In a study according to OECD Guideline 107 the Log Pow of Bis-MPA was determined to be -1.1 at 20 °C


 


Supportingly, within the Danish (Q)SAR Database report, a log Kow of -1.07 is predicted, using the EPI WSKOW model.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.1
at the temperature of:
20 °C

Additional information