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EC number: 807-040-5
CAS number: 4538-42-5
Validity of model:
1. Defined Endpoint: Octanol-water
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, isocyanate,
aliphatic attach is 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 154.2 g/mol 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 r² = 0.982;
Correlation coefficient of the total validation set r² = 0.943.
5. Mechanistic interpretation: The
structural fragments used as descriptors reflect the lipophilic or
hydrophobic properties of the substances, and so the octanol-water
6. Adequacy of prediction:
The result 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 PDI was predicted using the QSAR
calculation of the Estimation Program Interface (EPI) Suite v 4.11. The
log Kow was estimated to be 2.7. The predicted value can be considered
reliable yielding a useful result for further assessment.
Performing of an experimental study was not possible as the substance hydrolyses rapidly in water. The QSAR determination of the logarithmic octanol-water partition coefficient using the model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 2.7. The predicted value can be considered reliable yielding a useful result for further assessment.
The predicted value can be
considered reliable yielding a useful result for further assessment.
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