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EC number: 310-202-3 | CAS number: 37206-42-1
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 (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- > 4.1
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- Estimated log Pow, due to the low water solubility, sample did not dissolve, actual value would be higher.
- Type:
- log Pow
- Partition coefficient:
- 5.69
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- Theoretical assesment; not possible to detect using analysis due to low solubility.
- Conclusions:
- Log Pow was estimated from the preliminary estimation; due to the low water solubility of 1,1"-isopropylidenebis(ethylferrocene) the sample did not dissolve during the preliminary estimation and the actual value for partition coefficient would be higher, this is in agreement with the Log Pow obtained using EPI suite.
Preliminary estimation partition coefficient value Log Pow > 4.1
Theoretical partition coefficient value Log Pow = 5.69 - Executive summary:
Due to the low water solubility value obtained for the test material, it was not considered possible to detect the level of 1,1"-isopropylidenebis(ethylferrocene) in the aqueous layer in either of the methods used for the determination of the partition coefficient. Consequently an EPI suite determination was carried out, both the preliminary estimation and theoretical partition coefficient values for of 1,1"-isopropylidenebis(ethylferrocene) are reported as follows:
Preliminary estimation partition coefficient value Log Pow > 4.1
Theoretical partition coefficient value Log Pow = 5.69
The theoretical partition coefficient value is in reasonable agreement with the value obtained for the preliminary estimation. As the majority of sample did not dissolve in the water during the preliminary estimation it would be expected that the actual value for the partition coefficient would be higher than the Log Pow value of 4.097 obtained for the preliminary estimation. This is in agreement with the obtained theoretical Log Pow value of 5.69.
Reference
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 |
4.097 |
HPLC method |
Octanol |
500 |
40 |
12.50 |
Estimated log Pow = > 4.1
Due to the low water solubility value obtained for the test material, it was not considered possible to detect the level of 1,1"-isopropylidenebis(ethylferrocene) in the aqueous layer in either of the methods used for the determination of the partition coefficient. Consequently an EPI suite determination was carried out and gave the following result:
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.69
The theoretical partition coefficient value is in reasonable agreement with the value obtained for the preliminary estimation. As the majority of sample did not dissolve in the water during the preliminary estimation it would be expected that the actual value for the partition coefficient would be higher than the Log Pow value of 4.097 obtained for the preliminary estimation. This is in agreement with the obtained theoretical Log Pow value of 5.69.
Description of key information
The Log Pow was estimated from the preliminary estimation; due to the low water solubility of 1,1"-isopropylidenebis(ethylferrocene) the sample did not dissolve during the preliminary estimation and actual value for partition coefficient would be higher.
Preliminary estimation partition coefficient value Log Pow > 4.1
Due to the low water solubility value obtained for the test material, it was not considered possible to detect the level of 1,1"-isopropylidenebis(ethylferrocene) in the aqueous layer in either of the methods used for the determination of the partition coefficient. Consequently an EPI suite determination was carried out and gave the following result:
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.69
The theoretical partition coefficient value is in reasonable agreement with the value obtained for the preliminary estimation. As the majority of sample did not dissolve in the water during the preliminary estimation it would be
expected that the actual value for the partition coefficient would be higher than the Log Pow value of 4.097 obtained for the preliminary estimation. This is in agreement with the obtained theoretical Log Pow value of 5.69.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.69
- at the temperature of:
- 20 °C
Additional information
Log Pow was estimated from the preliminary estimation; due to the low water solubility of 1,1"-isopropylidenebis(ethylferrocene) the sample did not dissolve during the preliminary estimation, actual value partition coefficient would be higher, this is in agreement with the Log Pow obtained using EPI suite.
Preliminary estimation partition coefficient value Log Pow > 4.1
Theoretical partition coefficient value Log Pow = 5.69
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