6,6'-di-tert-butyl-4,4'-butylidenedi-m-cresol

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

07 May 2012 to 06 July 2012

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study performed in accordance with OECD, EU and US EPA test guidelines and in compliance with GLP.

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)

Deviations:

no

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

6.4

Temp.:

35 °C

pH:

7

Calculation method

Calculation of the Pow:The Powof the test substance was calculated to be 7.9´10⁹(log Pow9.9) using the Rekker calculation method.

The following pKavalues in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test substance were calculated using the Perrin calculation method:

 

Acidic		Basic
PHENOL	pKa11.2	None
PHENOL	pKa12.1

 

HPLC Method: In the chromatogram of the test solution, one test substance peak was observed.

The results of the HPLC method shows the calibration curve of the log k’ of the reference substances as function of log Pow. The equation of the regression line was: log k’ = 0.235´log Pow– 0.332 (r = 0.98, n = 12).

 

P_owof the test substance

Substance	tr,1[min]	tr,2[min]	Mean tr(n=2)	Log Pow	Pow
Formamide (t0)	1.129	1.129	1.129
Biphenyl	5.306	5.311		4.0
1,2,4-Trichlorobenzene	6.263	6.269		4.2
Dibenzyl	8.009	8.019		4.8
Fluoranthene	10.969	10.987		5.1
Triphenylamine	12.805	12.830		5.7
4,4’-DDT	17.461	17.503		6.5
Test substance^1	18.160	18.156	18.158	6.4	2.7 x 10^6

¹obtained by extrapolation of the calibration curve.

Conclusions:

Log Pow 6.4

Executive summary:

Study performed in accordance with European Community (EC), EC no. 440/2008, Part A: Methods for the Determination of Physico-Chemical Properties, Guideline A.8: “Partition Coefficient”, OECD Guidelines for the Testing of Chemicals no. 117: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", United States Environmental Protection Agency (EPA), Product Properties Test Guidelines no. OPPTS 830.7570: "Partition Coefficient (n-octanol/water), Estimation by Liquid Chromatography" and in compliance with the Principles of Good Laboratory Practice (GLP).

 

The HPLC method was applied for the determination of the partition coefficient (Pow) of 6,6’-di-tertbutyl-4,4’-butylidenedi-m-cresol.

 

Pow value of the test substance at neutral pH was:

log Pow 6.4

Description of key information

Key value determined using the HPLC method.

Key value for chemical safety assessment

Log Kow (Log Pow):

6.4

at the temperature of:

20 °C