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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: REACH guidance QSARs R6, May/July 2008
Principles of method if other than guideline:
Estimation Program Interface EPI-Suite version 4.11: KOWWIN for estimating the logarithmic octanol-water partition coefficient (log Kow).
The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).© 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012).
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.7
Remarks on result:
other: pH and termperature not specified as the result was obtained by QSAR and not by an experimental procedure.
Details on results:
pH and termperature not specified as the result was obtained by QSAR and not by an experimental procedure.

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, 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 partition coefficient.

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.

Conclusions:
The QSAR determination of the logarithmic octanol-water partition coefficient for PDI 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.
Executive summary:

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.

Description of key information

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.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.7
at the temperature of:
25 °C

Additional information

The predicted value can be considered reliable yielding a useful result for further assessment.

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