2-Propanamine, compd. with boron trifluoride, reaction products with Bu glycidyl ether

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

Pow

Partition coefficient:

> 2 - < 3 160 000

Temp.:

30 °C

Remarks on result:

other: Wide range is caused by the fact that test species consists of many individual components

Type:

log Pow

Partition coefficient:

> 0.3 - < 6.5

Temp.:

30 °C

Remarks on result:

other: Wide range is caused by the fact that test species consists of many individual components

Type:

Pow

Partition coefficient:

> 2 - < 3 620

Temp.:

30 °C

Remarks on result:

other: Within this range falls 95% of substance composition

Details on results:

The known components of the test item have several predicted dissociation constants for the amine functional groups (ranging from 9.6 to 9.7 ± 0.4) and several for the alcohol functional groups (ranging from 13.7 to 14.6 ± 0.9), using the I-Lab 2.0 prediction software from Advanced Chemistry Development Inc. (Algorithm version v5.0.0.184). Hence, it was necessary to adjust the mobile phase pH to a value of approximately 11.8 to maximize the non-ionized molecular form of the test item.
The buffer solution required to maintain the pH of the mobile phase at approximately 11.8 presented better solubility in acetonitrile than methanol. Therefore, acetonitrile was also the organic solvent used to prepare the sample and standard solutions.
The calibration curve for the reference standards showed good first order correlation and the chromatography of the test item showed several peaks with reproducible retention times. The HPLC method was therefore considered to be suitable for the purpose of the test. Based on the chromatographic data, the test item was considered to be stable during the test procedure.
From compositional information it was considered that the components within the test item had comparable molar absorptivities. The area of the individual peaks detected was then normalized to be able to establish a narrower partition coefficient range which comprises approximately 95% of the test item.

Conclusions:

The partition coefficient of the Boron (2-propanamine) trifluoro-, rxn prod with butyl glycidyl ether has been determined to be in the range of less than 2.00 to greater than 3.16 x 106, log10 Pow less than 0.3 to greater than 6.5, since it comprises a variety of components. However, based on peak area normalisation, it can be approximated that 95% of the test item has a partition coefficient in the range of less than 2.00 to 3.62 x 103, log10 Pow less than 0.3 to 3.56. Since this is a multicomponent test item, it is not possible to give a single value as the result for the Pow. The best approach is to focus in the narrower range of less than 2.00 to 3.62 x 103(log10Pow less than 0.3 to 3.56), which comprises approximately 95% of the test item, based on peak area normalization. This range can then be broken up in the values obtained for the 3 major components:  Approximately 45.5% of the test item has a log10Pow of <0.3,  approximately 32.7% of the test item has a log10Pow of 0.463 and approximately 17.5% of the test item has a log10Pow of 3.56.

Executive summary:

The partition coefficient of the Boron (2-propanamine) trifluoro-, rxn prod with butyl glycidyl ether has been determined to be in the range of less than 2.00 to greater than 3.16 x 106, log10 Pow less than 0.3 to greater than 6.5, since it comprises a variety of components. However, based on peak area normalisation, it can be approximated that 95% of the test item has a partition coefficient in the range of less than 2.00 to 3.62 x 103, log10 Pow less than 0.3 to 3.56.

Since this is a multicomponent test item, it is not possible to give a single value as the result for the Pow. The best approach is to focus in the narrower range of less than 2.00 to 3.62 x 10³(log₁₀Pow less than 0.3 to 3.56), which comprises approximately 95% of the test item, based on peak area normalization. This range can then be broken up in the values obtained for the 3 major components:  Approximately 45.5% of the test item has a log₁₀Pow of <0.3,  approximately 32.7% of the test item has a log₁₀Pow of 0.463 and approximately 17.5% of the test item has a log₁₀Pow of 3.56.

Description of key information

The partition coefficient of the Boron (2-propanamine) trifluoro-, rxn prod with butyl glycidyl ether has been determined to be in the range of less than 2.00 to greater than 3.16 x 106, log10 Pow less than 0.3 to greater than 6.5, since it comprises a variety of components. However, based on peak area normalisation, it can be approximated that 95% of the test item has a partition coefficient in the range of less than 2.00 to 3.62 x 103, log10 Pow less than 0.3 to 3.56.

Key value for chemical safety assessment

at the temperature of:

30 °C

Additional information

Since this is a multicomponent test item, it is not possible to give a single value as the result for the Pow. The best approach is to focus in the narrower range of less than 2.00 to 3.62 x 10³(log₁₀Pow less than 0.3 to 3.56), which comprises approximately 95% of the test item, based on peak area normalization. This range can then be broken up in the values obtained for the 3 major components:  Approximately 45.5% of the test item has a log₁₀Pow of <0.3,  approximately 32.7% of the test item has a log₁₀Pow of 0.463 and approximately 17.5% of the test item has a log₁₀Pow of 3.56.