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Partition coefficient

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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
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

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

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 Pow was calculated to be 3.04.

Calibration

The retention times of the deadtime and the retention times, capacity factors (k') and log10 Pow 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 Pow 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 Pow: 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 Pow 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.

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

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 log10Powwas 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 Powvalues 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 log10Powvalue 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           log10Pow:       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, log10Pow 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.

Key value for chemical safety assessment

Additional information