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EC number: 247-161-5
CAS number: 25646-71-3
n-Octanol solubility test
The content of test item dissolved in the n-octanol sample was 8.25 mg/L.
The water solubility of the test item was > 1003 g/L. Based
on the results for water solubility and n-octanol solubility, the Pow
value of the test item is < 8.3 x 10-6. This
corresponds with a log Pow value of < -5.1. Therefore,
no further testing was performed and estimation method was applied
instead of the shake flask method.
Since Pow appeared to be very low, the estimation method was applied for
the determination of the partition coefficient (Pow) of CD-3 / CAS
25646-71-3. The Pow value of the test item is < 8.3 x10-6. It
corresponds with a log Pow value of < -5.1.
Log Pow value is < -5.1 at 19.9 °C (OECD 107, estimation method).
The partition coefficient of the target substance was additionally
evaluated by means of (Q)SAR models, using the organic fragment of the
substance as representative structure. The log Pow values as estimated
by the three models present in VEGA v1.1.3 are reported in the following
table. The two most similar substances identified by VEGA are also
included (using their CAS number), together with their similarity degree
with the target component, experimental log Pow values and the
predictions obtained by the QSAR models.
Molecule / CAS
Experimental log Pow
VEGA / ALogP
VEGA / Meylan-KOWWIN
VEGA / MLogP
Target / 25646-71-3
Similar / 97141-32-7
Similar / 97141-29-2
With respect to the calculated applicability domain index (AD Index =
0.85), the substance is suspected to be not fully compliant with the
applicability domain of the three models. The performances on the
similar molecules are however generally good (only the Meylan-KOWWIN
prediction for 97141-29-2 gave moderate performance).
Based on the obtained results, the log Pow of the target substance
can be estimated as the average between the three obtained predictions,
resulting as log Pow = 1.43.
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