N-(1,3-dimethylbutylidene)-5-[(1,3-dimethylbutylidene)amino]-1,3,3-trimethylcyclohexanemethylamine

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

28.07.2014 - 22.10.2015

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Identification: CAS# 71077-09-3
Appearance/Physical State: Pale yellow liquid
Batch: 76200
Purity: 98.7%
Expiry Date: 30 April 2015
Storage Conditions: Room temperature in the dark

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

11.66

Temp.:

20 °C

pH:

10

Conclusions:

the estimated partition coefficient (log10 Pow) was calculated to be 11.66.

Executive summary:

No determination was possible according to Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Methods 107 and 117 of the OECD Guidelines for Testing of Chemicals, 27 July 1995 and 13 April 2004 respectively, due to the following reasons:

• The test item contains two amine groups, which will be at least partially positively charged across the whole of the environmentally relevant pH range (5 to 9). Therefore, it was considered that the test item would be surface active in the environment. Surface active substances are not suitable for determination by the shake flask method.

• The HPLC method is generally only applicable for substances with a log10 Pow in the range 0 to 6. Furthermore, experience has shown that substances containing positively charged nitrogen species are inapplicable to the HPLC method due to secondary interactions with the inherent, free silanol groups on the stationary phase of the HPLC column.

Therefore, it was decided to estimate the partition coefficient using a computer-based atom fragment contribution method, KOWWIN, version 1.68 (September 2010), © 2000 U.S. Environmental Protection Agency.

Using this software, the estimated partition coefficient (log10 Pow) was calculated to be 11.66.

However, it must be noted that KOWWIN calculates the log10 Pow where both of the amine species are fully unionized. So, based on the estimated pKa’s of the amine species in the three main constituents, a fully unionized test item would only exist at about pH 10. Consequently, log10 Pow estimates consistent for an environment relevant pH (e.g. pH 7.0) would be somewhat less than the value shown above.

Key value for chemical safety assessment

Log Kow (Log Pow):

11.66

at the temperature of:

20 °C