Resin acids and Rosin acids, cobalt salts

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2007-02-17 to 2007-05-22

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Guideline:

other: REACH guidance on QSARs R.6, May/July 2008

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

2005-08-30

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Analytical method:

other: visuell inspection

Partition coefficient:

> 12.2

Remarks on result:

other: QSAR calculation

Details on results:

The partition coefficient of the test material has been determined to be > 3.34 x 10^4, log Pow> 4.52. An estimation by fragment-constant methology estimated a log Pow of 12.2.

Justification for QSAR

Although the EEC A8 shake flask method was attempted it was deemed insufficient, as the limit of 0.01M stock solution concentration meant the concentration in the organic phase was not sufficiently high enough to give a log₁₀ P_ow in excess of 3, which was predicted by solubilities and chemical structure. Information from the sponsor on the hydrolysis of the test material in water suggests hydrolysis could occur, leading to the more water soluble hydrolysis products partitioning into the aqueous phases, which would then be detected by the non test material specific ICP-ES analytical method and also cause a significant understatement of the partition coefficient.

As the EEC A.8 ´HPLC method` is inapplicable to metal complexes, the partition coefficient was estimated based on the solubilities of the test material in noctynol and water, a recognised alternative, and supported by a computer software estimation.

An estimation was performed by fragment-constant methodology using specialist chemical estimation software, KOWWIN version 1.67 ©2000 US Environmental Protection Agency and produced a log₁₀ P_ow of 12.2.

Substances having a log₁₀P_ow of < 3 are regarded as having the potential to bioaccumulate in the environment.

EU Method A.8 (Partition Coefficient):

Approximately solubility in n-octanol: >20.0g/l

Approximately solubility in water: <6.00*10^-4g/l

Approximately P_ow : >3.34 * 10^4

log₁₀P_ow:>4.52

Conclusions:

The partition coefficient of the test material has been determined to be > 3.34 x 10^4, log10 Pow > 4.52. An estimation by fragment-constant methology estimated a log Pow of 12.2.

Description of key information

The partition coefficient of the test material has been determined to be > 3.34 x 10^4, log Pow > 4.52. An estimation by fragment-constant method estimated a log Pow of 12.2.

Additional information

Justification for QSAR

Although the EEC A8 shake flask method was attempted it was deemed insufficient, as the limit of 0.01M stock solution concentration meant the concentration in the organic phase was not sufficiently high enough to give a log₁₀P_ow in excess of 3, which was predicted by solubilities and chemical structure. Information from the sponsor on the hydrolysis of the test material in water suggests hydrolysis could occur, leading to the more water soluble hydrolysis products partitioning into the aqueous phases, which would then be detected by the non test material specific ICP-ES analytical method and also cause a significant understatement of the partition coefficient.

As the EEC A.8 ´HPLC method` is inapplicable to metal complexes, the partition coefficient was estimated based on the solubilities of the test material in n-octanol and water, a recognised alternative, and supported by a computer software estimation.

An estimation was performed by fragment-constant methodology using specialist chemical estimation software, KOWWIN version 1.67 ©2000 US Environmental Protection Agency and produced a log₁₀P_ow of 12.2.

Substances having a log₁₀P_owof < 3 are regarded as having the potential to bioaccumulate in the environment.