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EC number: 290-754-9 | CAS number: 90218-76-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- log octanol-water partition coefficient (log KOW) estimation using an atom/fragment contribution method
- GLP compliance:
- no
- Type of method:
- other: calculation
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 12.79
- Temp.:
- 20 °C
- pH:
- ca. 7
- Conclusions:
- Log Kow (KOWWIN v1.68 estimate) = 12.79
Reference
Description of key information
Log Pow = 12.79 (calculated with KOWWIN from EPI Suite)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 12.79
- at the temperature of:
- 20 °C
Additional information
Due to its hydrophobic structure the experimental determination of the logPow of 1,2,4-Benzenetricarboxylic acid, mixed decyl and octyl triesters is not possible as no sufficiently sensitive analytical method is available.
According to REACH Guidance on information requirements and chemical safety assessment Chapter R.7.1.8 highly accurate measurements of high log Pow are not possible and no standard method is available for log Pow > 8.3.
To determine a reliable logPow the value was calculated using the KOWWIN v1.68 software from EPI Suite. With the molecular weight of 574.85 1,2,4-Benzenetricarboxylic acid, mixed decyl and octyl triesters falls within the ranges of the log KOWWIN model is valid for of 18.02 to 719.92 (for the training set) and 27.03 to 991.15 (for the validation set).
For 1,2,4-Benzenetricarboxylic acid, decyl octyl ester, the model accounts for each fragment, therefore also for this aspect the substance fits within the domain: Log Kow = 12.79
The calculated logPow for 1,2,4-Benzenetricarboxylic acid, decyl octyl ester is 12.79
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