Registration Dossier
Registration Dossier
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EC number: 235-719-0 | CAS number: 12609-95-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- 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.
- 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
Reference
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
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.
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