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EC number: 222-746-8 | CAS number: 3598-16-1
KOWWIN Program (v1.67) Results:
Log Kow(version 1.67 estimate): -2.48
SMILES : c1(OCC(=O)O([Na]))ccccc1
CHEM : Na Phenoxy acetic acid
MOL FOR: C8 H7 O3 Na1
MOL WT : 174.13
The logKow was estimated using the model KOWWIN v1.67 within EpiSuite v4.0.
The log Kow of Na phenoxyacetate is calculated to -2.48.
Using the QSAR KOWWIN model for the salt and the free acid and comparing
the obtained data of the free acid with experimental data, it was concluded that the calculated value of the log Pow of sodium phenoxyacetate of -2.48 is reliable.
The results for the free acid phenoxy acetic acid (PhAA) were not used here to obtain a result for the target substance sodium phenoxyacetate (NaPhAA) by read-across. But it was the purpose of this exercise to check the reliability of the QSAR-method that was applied to estimate the partition coefficient of NaPhAA. The reliability was checked by comparing the experimentally determined partition coefficient for PhAA with the calculated result for PhAA, using the same estimation method as for NaPhAA.
Data from phenoxyacetic acid PhAA were obtained in addition to data on sodium phenoxyacetate NaPhAA. Both substances are well soluble in water. It can be assumed that the salt NaPhAA is dissociated to Na+ and the anion phenoxyacetate in dilute aqueous solution. PhAA is ionized in the neutral pH range, see section 4.21, according to the reported dissociation constant of 3.17. PhAA can therefore be expected also to be present as the anion phenoxyacetate in dilute and neutral aqueous solutions.
The logPow for PhAA was calculated to 1.33 respectively was experimentally determined to 1.34 for the non-ionized molecule at low pH. The closeness of both data, 1.33 and 1.34, is a good indicator that the used QSAR model is reliable for this substance.
The calculated log Pow of the salt NaPhAA is lower than that of the free acid, which is not unexpected as the salt is dissociated at the about neutral pH in dilute aqueous solution, impeding the dissolution in the unpolar octanol.
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