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EC number: 947-912-3 | CAS number: -
For detailed information on the results please refer to the attached report.
Log Pow > 10 (QSAR, Vega version 1.1.3 - three models: Meylan/Kowwin version 1.1.4, MLogP version 1.0.0, ALogP version 1.0.0).
The octanol/water partition coefficient is evaluated based on the QSAR estimates for two representative structures of the target substance: “hexane-1,6-diyl bisoctadec-9-enoate” and “hexane-1,6-diyl (9Z,12Z,9'Z,12'Z)di-octadeca-9,12-dienoate”
The estimated values by three models Meylan/KOWWIN, ALogP and MLogP of Vega software are: 17.65, 15.55 and 9.23 (for hexane-1,6-diyl bisoctadec-9-enoate) and 17.22, 14.66 and 8.15 (for hexane-1,6-diyl (9Z,12Z,9'Z,12'Z)di-octadeca-9,12-dienoate).
The three models provided results with an estimated low reliability for both the evaluated molecules. Considering the similar molecules identified in the software dataset (which is in common among the three models), the predicted Log Pow can be used in a weight of evidence approach.
The most similar molecules identified in the software dataset present a low similarity with the target molecule, mainly due to the shorter aliphatic carbon chains. A trend between chain length and experimental Log Pow can be observed for the similar substances: the longer the chain, the higher the Log Pow. Unsaturation in the aliphatic chains decreases the Log Pow values. The model successfully followed this trend, with predicted values increasing and decreasing consistently with the experimental ones.
The MLogP model consistently highly underestimated the Log Pow of the similar substances; such underestimation could also affect the target molecules, explaining the lower Log Pow values obtained, compared to the other two models.
Considering the results obtained for target components and similar substances identified by the software, as discussed above, a Log Pow value > 10 can be considered as a reasonable estimation for the substance.
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