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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
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: The study was conducted according to a relevant guideline without deviations. It was not carried out according to GLP, but it was performed in a test facility which has been certified to be in compliance with the principles of GLP.
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
no
Remarks:
GLP compliant facility
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
Pow
Partition coefficient:
170
Temp.:
25 °C
pH:
>= 6.4 - <= 6.5
Type:
log Pow
Partition coefficient:
2.2
Temp.:
25 °C
pH:
>= 6.4 - <= 6.5

 Test mixture  P1  P2  P3  P4  P5  P6  
 Amount CA4915 (mg) 15.0   15.1  29.9  30.2  7.44  7.56  
 Corrected for purity (mg)  14.7750  14.8735  29.4515  29.7470  7.3284  7.4466  
 Volume of octanol (ml)  20.0   20.0  20.0    20.0  20.0  20.0  
 Volume of water (ml)   20.0  20.0    20.0  20.0    20.0 20.0   
 CA4915 in octanol phase 1 2Average 723.182723.692723.437  736.017735.691735.854  728.076726.415727.246  714.116714.710714.413  691.007690.830690.919  733.157732.415732.786   
 CA4915 in water phase 1 2Average 4.2294.2084.219 4.2154.2014.208 4.1914.2084.200 4.0964.1074.102 3.9543.9463.950 4.2064.1884.197  
 pH of aqueous phase  6.48 6.46 6.43 6.49  6.46  6.44  
 CA4915 amount in octanol phase (mg) 14.4687   14.7171  29.0898  28.5765  6.9092  7.3279  
 CA4915 amount in aqueous phase (mg)  0.0844  0.0842  0.0840  0.0820  0.0079  0.0839  
 CA4915 in both phases (mg)  14.5531  14.8013  29.1738  28.6585  6.9882  7.4118  
 Recovery (%)  98.5  99.5  99.1  96.3  95.4  99.5  
 Pow  171.471  174.870  173.154  174.162  174.916  174.598  
 Average Pow    173.2    173.7    174.8  
 Average Pow      170 +/- 1.3        
 Average Log Pow      2.2        

The final results for the average Pow value, the standard deviation and the log Pow value (in bold) have been quoted correct to two significant figures.

Conclusions:
The octanol / water partition coefficient ( Pow ) of CA4915 has been determined using the shakeflask method:
Pow = 170 (+/- 1.3) log Pow = 2.2 at 25 °C
Executive summary:

The partion between octanol and water was determined in 3 pairs of experiments using differeing concentrations of test substance. The results for each pair were in good agreement and hence the method is considered adequate and reliable.

Description of key information

Log Pow = 2.2 at 25 °C, OECD 107, shake flask method, Halarnakar 2011

Key value for chemical safety assessment

Log Kow (Log Pow):
2.2
at the temperature of:
25 °C

Additional information

Only a single study conducted according to guidelines is available for this endpoint. The study is considered to be relevant, reliable (Klimisch 1) and adequate for the purposes of risk assessment, classification and labelling.