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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reference:
Composition 0
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Type:
log Pow
Partition coefficient:
ca. 7.21
Temp.:
20 °C
pH:
7
Remarks on result:
other:
Remarks:
Theoretical assessment; not possible to detect using analysis due to the low solubility.

The sample was shaken and stirred in octanol for 20 hours. The majority of the sample remained undissolved. Due to the low solubility of the test material in both octanol and water, it was not thought possible to detect the test material at these levels using a suitable analysis method (e.g. HPLC or UV spectrometer). Consequently a theoretical assessment of the partition coefficient was made.

 

Estimation of partition coefficient

Solvent

Mass of sample (mg)

Solvent volume (ml)

Predicted solubility (g/L)

Log P

Analysis method

Water

1

1001

0.00

0.301

Shake Flask Method

Octanol

1

500

0.00

 

It should be noted that based on the theoretical values for the water solubility and partition coefficient values, the theoretical solubility of 1,1”-isopropylidenediferrocene in octanol would be 28.9 g/L. This value is significantly higher than that obtained during the preliminary estimation.

 

Theoretical octanol solubility (mg/L): 28,900

Theoretical water solubility (mg/L): 0.001785

 

Log Pow = Log (Solubility in octanol/Solubility in water)

 

Theoretical log Pow = 7.21

Conclusions:
The log octanol-water (Log Kow) partition coefficient of 1,1"-isopropylidenediferrocene was estimated to be 7.21.
Executive summary:

During the preliminary estimation, it was found that due to the low solubility of 1,1"-isopropylidenediferrocene in both octanol and water, it was not possible to detect the test material using a suitable analysis method (e.g. HPLC or UV spectrometer). Consequently a theoretical assessment of the partition coefficient was made.

It should be noted that based on the theoretical values for the water solubility and partition coefficient values, the theoretical solubility of 1,1”-isopropylidenediferrocene in octanol would be 28.9 g/L. This value is significantly higher than that obtained during the preliminary estimation.

 

Theoretical octanol solubility (mg/L): 28,900

Theoretical water solubility (mg/L): 0.001785

 

Log Pow = Log (Solubility in octanol/Solubility in water)

 

Theoretical log Pow = 7.21

Description of key information

During the preliminary estimation, it was found that due to the low solubility of 1,1"-isopropylidenediferrocene in both octanol and water, it was not possible to detect the test material using a suitable analysis method (e.g. HPLC or UV spectrometer). Consequently a theoretical assessment of the partition coefficient was made.

Theoretical octanol solubility (mg/L): 28,900

Theoretical water solubility (mg/L): 0.001785

Theoretical log Pow = 7.21

Key value for chemical safety assessment

Log Kow (Log Pow):
7.21
at the temperature of:
20 °C

Additional information

The log octanol-water (Log Kow) partition coefficient of 1,1"-isopropylidenediferrocene was estimated to be 7.21.