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Partition coefficient

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partition coefficient
Type of information:
calculation (if not (Q)SAR)
estimated by calculation
Adequacy of study:
key study
Study period:
Start date of the experimental work: 17/06/2009 and Completion date of the experimental work: 13/07/2009
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Estimation based on calculation.
no guideline followed
Principles of method if other than guideline:
Experimental techniques are available for the determination of partition coefficient of a substance or preparation. These are described in EC Test A8 as Shake flask method and HPLC method. However, the A8 test cannot to be carried out because the test item reacts with water. As a result, an estimation based on calculation is carried out.
GLP compliance:
Type of method:
other: by calculation
Partition coefficient type:
other: by calculation
log Pow
Partition coefficient:
Remarks on result:
other: Estimated Log P (mean)
Details on results:
Estimated Log P (mean) of the test item is 15.98

Examining the structures of MDI/MDI homopolymer/1, 3-BD/TPG/PG, the molecules contain fragments and factor groups with corresponding values listed below:

Estimation of Log P when R = OCH (CH3) CH2OCH2CH (CH3) OCH2CH (CH3) O: 14.97 (total)

Estimation of Log P when R = OCH2CH2CH (CH3) O: 16.53 (total)

Estimation of Log P when R=OCH2CH (CH3) O: 16.45 (total)

Overall, the estimated Log P (mean) is 15.98

Estimated Log P (mean) of the test item is 15.98

Description of key information

A logPow value of 15.98 was estimated by calculation. 

Key value for chemical safety assessment

Additional information