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EC number: 304-990-8 | CAS number: 94313-91-4
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: generally accepted calculation method
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation of the partition coefficient by means of ACD Percepta software
- GLP compliance:
- no
- Type of method:
- other: calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- -0.73
- Temp.:
- 25 °C
- pH:
- >= 5 - <= 7
- Remarks on result:
- other: pH is based on the pH of the substance itself, as reported in the available safety data sheet. The pH is not reported in the study report
- Conclusions:
- The log P of the substance was determined to be -0.73 by using a calculation method.
- Executive summary:
The log P of the substance was determined by using the software ACD percepta Release 14.0.0 (Build 2726 27 Nov 2014). A value of -0.73 at 25 °C was obtained.
Reference
log P consensus: -0.73 = 0.43 x log P classic + 0.57 x log P Galas
The result is based on experimental results for the following most similar molecules from the built in data base:
| Compound | log P (used in model) | Similarity index |
| Tri-n-butylmethylammonium | 0.26 | 0.87 |
| Cyclopentanaminium, N, N, N, 2 -tetramethyl | -1.5 | 0.87 |
| 1-Propanaminium, N-methyl-N,n-dipropyl- | -0.98 | 0.85 |
| Ammonium, trimethyl-3 -phenylpropyl- | -2.02 | 0.81 |
| Tetraethylammonium | -3.15 | 0.81 |
Description of key information
The log P of the substance was determined to be -0.73 by using a calculation method.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.73
- at the temperature of:
- 25 °C
Additional information
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