Reaction mass of bisisopropyl peroxydicarbonate and bis-sec-butyl peroxydicarbonate and isopropyl-secbutylperoxydicarbonate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Data waiving:

study technically not feasible

Justification for data waiving:

the study does not need to be conducted because the substance decomposes

Reference 2

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Remarks:

estimated by calculation

Adequacy of study:

weight of evidence

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Remarks:

SADT is 0 oC, substance hydrolyzes rapidly

Principles of method if other than guideline:

calculation

Type of method:

other: calculation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

2.06

Remarks on result:

other: KOWWIN v.168 estimate

Remarks:

SADT is 0 oC, substance hydrolyzes rapidly

Conclusions:

Calculated log Kow is 2.06, SADT is 0 oC, substance hydrolyzes rapidly

Executive summary:

Calculated log Kow is 2.06, SADT is 0 oC, substance hydrolyzes rapidly

Reference 3

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Remarks:

estimated by calculation

Adequacy of study:

weight of evidence

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Remarks:

SADT is 0 oC, substance hydrolyzes rapidly

Principles of method if other than guideline:

calculation

Type of method:

other: calculation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

3.04

Remarks on result:

other: KOWWIN v.168 estimate

Remarks:

SADT is 0 oC, substance hydrolyzes rapidly

Conclusions:

Calculated log Kow is 3.04, SADT is 0 oC, substance hydrolyzes rapidly

Executive summary:

Calculated log Kow is 3.04, SADT is 0 oC, substance hydrolyzes rapidly

Reference 4

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

weight of evidence

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

Qualifier:

according to guideline

Guideline:

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

Qualifier:

according to guideline

Guideline:

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

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

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

3.6

Temp.:

30 °C

pH:

6.5

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.

Conclusions:

The partition coefficient of the test item has been determined to be 3.98 x 10^3, log Pow 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.

Reference 5

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Remarks:

estimated by calculation

Adequacy of study:

weight of evidence

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Remarks:

SADT is 0 oC, substance rapidly hydrolyzes

Principles of method if other than guideline:

calculation

Type of method:

other: calculation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

2.55

Remarks on result:

other: KOWWIN v.168 estimate

Remarks:

SADT is 0 oC, substance hydrolyzes rapidly

Conclusions:

Calculated log Kow is 2.55, SADT is 0 oC, substance hydrolyzes rapidly

Executive summary:

Calculated log Kow is 2.55, SADT is 0 oC, substance hydrolyzes rapidly

Reference 6

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

weight of evidence

Study period:

Experimental starting date: 01 November 2017 Experimental completion date: 19 January 2018

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

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Identification: Mixture of Isopropyl sec-butyl peroxydicarbonate (CAS No.: 78350-78-4), Bisisopropyl peroxydicarbonate (CAS No.: 105-64-6) and Bis-sec-butyl peroxydicarbonate (CAS No.: 19910-65-7)
Appearance/physical state: clear, colorless liquid
Batch: 16041B0206
Purity: 28.0% w/w (REACH analytics assay)
Expiry date: 01 October 2018
Storage conditions: approximately -20 °C, in the dark

Individual component details:

Identification: Isopropyl sec-butyl peroxydicarbonate
CAS No.: 78350-78-4
Typical content: approximately 15% w/w

Identification: Bisisopropyl peroxydicarbonate
CAS No.: 105-64-6
Typical content: approximately 6% w/w

Identification: Bis-sec-butyl peroxydicarbonate
CAS No.: 19910-65-7
Typical content: approximately 7% w/w

The test item also contains approximately 72% w/w diethylene glycol bis(allyl carbonate)
(including di, tri and tetra isomers), (CAS No.: 142-22-3), as a carrier solvent only.

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

>= 2.48 - <= 3.54

Temp.:

30 °C

pH:

4.9

Details on results:

Please see below re "Any other information on results incl. tables"

Preliminary Estimate

The log₁₀P_owwas calculated to be 2.06, 2.55 and 3.04 for the three peroxydicarbonate containing components present in the test item.

 

 DefinitiveTest

Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log₁₀ P_owvalues for the reference standards are shown in the following tables:

Dead time	Retention Time (mins)		Mean retention time (mins)
	Injection 1	Injection 2
Thiourea	3.100	3.099	3.100

 

Standard	Retention time (mins)			Capacity factor (k')	Log10k'	Log10Pow
	Injection 1	Injection 2	Mean
Benzonitrile	4.163	4.164	4.164	0.343	-0.464	1.6
Benzene	6.132	6.134	6.133	0.979	-9.35 x 10^-3	2.1
Toluene	8.130	8.136	8.133	1.62	0.211	2.7
Naphthalene	9.841	9.849	9.845	2.18	0.338	3.6
Phenanthrene	18.176	18.202	18.189	4.87	0.687	4.5
Triphenylamine	42.689	42.756	42.723	12.8	1.11	5.7

 

Partition coefficient of sample

 

The retention times, capacity factor and log₁₀P_owvalue determined for the sample are shown in the following table:

Peak Number	Injection	Retention time (mins)[1]	Capacity factor (k')	Log10k'	Log10Pow	Mean Log10Pow
1	1	6.225	1.008	3.63 x 10^-3	2.48	2.48
	2	6.232	1.011	4.600 x 10^-3	2.48
2	1	7.882	1.543	0.188	3.01	3.01
	2	7.887	1.545	0.189	3.01
3	1	10.374	2.347	0.371	3.54	3.54
	2	10.380	2.349	0.371	3.54

 

Overall           log₁₀P_ow:       2.48 to 3.54    
Partition coefficient:  300 to 3.45 x 10³

[1]The test item peak retention times have been corrected for the internal volume lag between the ultraviolet detector used for construction of the partition calibration curve and the mass selective detector used to monitor the test item. This volume equated to 0.054 minutes and justifies differences in retention time values between the above table.

Conclusions:

In the absence of any relevant dissociating functional groups in the test item, no specific manipulation of the mobile phase pH was required to ensure that the test item was analyzed in an unionized form. Although the mobile phase contained a buffer component, this in no way influenced the retention characteristics of the reference substances or the test item, however it was required to allow detection of the test item, through adduct formation in the mass selective detector.
The partition coefficient of the test item has been determined to be in the range 300 to 3.45 x 10^3, log10 Pow 2.48 to 3.54.

Executive summary:

The determination was carried out using an HPLC Method designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

The test system consisted of a high performance liquid chromatograph with an appropriate detector. A reverse phase HPLC column with a very low percentage of polar groups was used and the mobile phase contained at least 25 % aqueous phase.

In the absence of any relevant dissociating functional groups in the test item, no specific manipulation of the mobile phase pH was required to ensure that the test item was analyzed in an unionized form. Although the mobile phase contained a buffer component, this in no way influenced the retention characteristics of the reference substances or the test item, however it was required to allow detection of the test item, through adduct formation in the mass selective detector.

Conclusion

The partition coefficient of the test item has been determined to be in the range 300 to 3.45 x 10³, log₁₀P_ow 2.48 to 3.54. 

Description of key information

Endpoint is waived, SADT is 0 oC and the substance hydrolyzes rapidly.

Calculated log Kow of the constituents is 2.55 (78350-78-4), 2.06 (105-64-6) and 3.04 (19910-65-7), and measured log Kow of neat 19910-65-7 is 3.6.

The partition coefficient of the test item has been determined to be in the range log Kow 2.48 to 3.54, in line with the above data of the neat constituents.