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EC number: 611-173-2 | CAS number: 54605-02-6
Validity of model:
1 . Defined Endpoint: Octanol-water partition coefficient
2. Unambiguous algorithm: The molecule is separated into distinct atom/fragments using an Atom/Fragment Contribution method. Based on structure of the molecule, the following fragments were applied: aliphatic carbon, olefinic carbon, hydroxy (aliphatic attach), fluorine (aliphatic attach), bromine (aliphatic attach), carbonyl (aliphatic attach), ester (aliphatic attach), 3 or more carbon attach and carbonyl (olefinic attach) were applied. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified.
3. Applicability domain: With a molecular weight of 539.48 g/mole the substance is within the range of the training set (18.02- 719.92) as well as in the range of the validation set (27.03- 991.15).
4. Statistical characteristics: Correlation coefficient of the total training set r = 0.982; Correlation coefficient of the total validation set r = 0.943.
5. Mechanistic Interpretation: The structural fragments used as descriptors reflect the lipophilic or hydrophobic properties ofthe substances, and so the octanol-water partition coefficient.
6. Adequacy of prediction: The result for SUBSTANCE falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
The logarithmic octanol-water partition coefficient (log Kow) for Bromhydrin-valerat was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The log Kow was estimated to be 4.02. A temperature of 25 °C is assumed. The predicted value can be considered reliable yielding a useful result for further assessment.
The QSAR determination of the logarithmic octanol-water partition coefficient for bromhydrin-valerat using the model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 4.02 for bromhydrin-valerat. A temperature of 25 °C is assumed.
The predicted value can be considered reliable yielding a useful result for further assessment.
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