Bis-sec-butyl peroxydicarbonate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Study initiation date: 20 April 2012 Study Completion Date: 09 May 2013

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Test guideline 2

Qualifier:

according to guideline

Guideline:

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

Test guideline 3

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Bis-sec-butyl peroxydicarbonate

EC Number:

243-424-3

EC Name:

Bis-sec-butyl peroxydicarbonate

Cas Number:

19910-65-7

Molecular formula:

C10H18O6

IUPAC Name:

2-[({[(butan-2-yloxy)carbonyl]peroxy}carbonyl)oxy]butane

Test material form:

liquid

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

3.6

Temp.:

30 °C

pH:

6.5

Any other information on results incl. tables

Preliminary estimate

The log₁₀ P_ow was calculated to be 3.04.

Calibration

The retention times of the deadtime and the retention times, capacity factors (k') and log₁₀ P_ow values for the reference standards are shown in the following tables:

Dead Time	Retention Time (mins)		Mass Retention Time (mins)
	Injection 1	Injection 2
Thiourea	2.581	2.581	2.581

Standard	Retention Time (mins)			Capacity Factor (k’)	Log10k’	Log10Pow
	Injection 1	Injection 2	Mean
Benzonitrile	4.209	4.204	4.207	0.630	-0.201	1.6
Benzene	7.477	7.465	7.471	1.895	0.278	2.1
Toluene	11.152	11.128	11.140	3.316	0.521	2.7
Naphthalene	14.954	14.915	14.935	4.786	0.680	3.6
Phenanthrene	34.027	33.925	33.976	12.164	1.085	4.5
Triphenylamine	94.643	94.427	94.535	35.627	1.552	5.7

Partition coefficient of sample

The retention times, capacity factor and log₁₀ P_ow value determined for the test item sample solution are shown in the following table:

Injection	Retention Time (mins)	Capacity Factor (k)	Log10k’	Log10Pow
1	16.883	5.541	0.744	3.60
2	16.873	5.537	0.743	3.60

Mean log₁₀ P_ow: 3.60

Partition coefficient: 3.98 x 10³

In the absence of any dissociating functional groups on the test item, no specific manipulation of the mobile phase pH was required. Therefore the determination was performed at an approximately neutral pH.

Analysis of the sec-butanol marker standard solution, a known hydrolysis product of the test item, confirmed that the peak monitored in the test item sample solution was not sec-butanol. In addition, on assessment of the test item sample solution chromatogram at the retention time of sec-butanol, approximately 1 1 minutes, no detectable concentration of sec-butanol was present in the test item sample solution.

Applicant's summary and conclusion

Conclusions:

The partition coefficient of the test item has been determined to be 3.98 x 10^3, log_10 P_ow 3.60.

Executive summary:

The partition coefficient of di-sec-butyl peroxydicarbonate (CAS# 199 10-65-7) has been determined to be 3.98 x 10³, log₁₀ P_ow 3.60.

The determination was carried out using an HPLC Method designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008, Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004 and Method 830.7570 of the OPPTS Guidelines.