Reaction mass of C12-14 tert-alkylamines and dimethyl hydrogen phosphate and methyl dihydrogen phosphate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Data waiving:

study technically not feasible

Justification for data waiving:

the study does not need to be conducted because the substance does not dissolve in water or in octanol

Justification for type of information:

The partition coefficient could not be determined due to micelle formation in aqueous test solution.

Reference 2

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

The n-octanol/water partition coefficient could not be reliably determined using standard test methods because the test substance has surface-active properties that will display interfacial properties in aqueous media. The test substance has been demonstrated to form micelles in aqueous solution.

Qualifier:

according to guideline

Guideline:

other: KOWWIN

Version / remarks:

1.68 of EPI Suite v 4.11

Deviations:

no

GLP compliance:

no

Type of method:

other: (Q)SAR

Partition coefficient type:

octanol-water

Analytical method:

other: (Q)SAR

Key result

Type:

log Pow

Partition coefficient:

4.92

Temp.:

25 °C

pH:

7

Remarks on result:

other: estimate for neutral alkyl amine

Conclusions:

The KOWWIN v 1.68 program of EPI Suite v 4.11 was used to estimate the partition coefficient. The partition coefficient was estimated to be -0.71 and 4.92 for the neutral phosphate ester and neutral alkyl amine, respectively. The partition coefficient of the neutral compound, as estimated by KOWWIN and as calculated by taking a weighted average of the individual components, was 3.41. For the ionized phosphate ester and ionized alkyl amine, the partition coefficient was estimated to be -3.90 and 1.74, respectively; the weighted average was -0.27.

Description of key information

Waiver and (Q)SAR

The n-octanol/water partition coefficient could not be reliably determined using standard test methods because the test substance has surface-active properties that will display interfacial properties in aqueous media.  The test substance has been demonstrated to form micelles in aqueous solution.  

The KOWWIN v 1.68 program of EPI Suite v 4.11 was used to estimate the partition coefficient.  The partition coefficient was estimated to be -0.71 and 4.92 for the neutral phosphate ester and neutral alkyl amine, respectively.  The partition coefficient of the neutral compound, as estimated by KOWWIN and as calculated by taking a weighted average of the individual components, was 3.41.  For the ionized phosphate ester and ionized alkyl amine, the partition coefficient was estimated to be -3.90 and 1.74, respectively; the weighted average was -0.27.