FINAL REPORT 

Study Title

DETERMINATION OF PHYSICO-CHEMICAL PROPERTIES OF 

EXP1313100

 Validation of an analytical method

 Melting and boiling temperature

 Density

 Vapour pressure

 Surface tension

 Water solubility

 Partition coefficient

 Flammability

 Self-ignition temperature

 Hydrolysis as a function of pH

 Adsorption coefficient

Author

Test Facility

WIL Research Europe B.V.

Hambakenwetering 7

5231 DD ‘s-Hertogenbosch

The Netherlands

 

Laboratory Project Identification

Project 505730

Substance 205622/A

- Page 1 of 53 - 
EXP1313100 Project 505730

Final report - Page 2 - 

1. CONTENTS

1. CONTENTS ......................................................................................................................................2

2. STATEMENT OF GLP COMPLIANCE.............................................................................................5

3. QUALITY ASSURANCE STATEMENT ............................................................................................6

4. SUMMARY........................................................................................................................................7

5. INTRODUCTION ..............................................................................................................................9

5.1. Preface ...................................................................................................................................9

5.2. Aim of the study......................................................................................................................9

5.3. Storage and retention of records and materials .....................................................................9

6. MATERIALS................................................................................................................................... 10

6.1. Test substance .................................................................................................................... 10

6.2. Electronic data capture........................................................................................................ 10

6.3. List of deviations.................................................................................................................. 10

7. VALIDATION OF AN ANALYTICAL METHOD.............................................................................. 11

7.1. Guideline.............................................................................................................................. 11

7.2. Reagents ............................................................................................................................. 11

7.3. Performance of the study .................................................................................................... 11

7.4. Analytical method ................................................................................................................ 12

7.5. Formulas.............................................................................................................................. 13

7.6. Results................................................................................................................................. 14

7.7. Conclusion........................................................................................................................... 16

7.8. Figures................................................................................................................................. 17

8. MELTING AND BOILING TEMPERATURE .................................................................................. 18

8.1. Guidelines............................................................................................................................ 18

8.2. Performance of the test ....................................................................................................... 18

8.3. Analytical method ................................................................................................................ 19

8.4. Interpretation........................................................................................................................ 19

8.5. Results................................................................................................................................. 20

8.6. Conclusion........................................................................................................................... 20

8.7. Figures................................................................................................................................. 21

9. DENSITY ....................................................................................................................................... 23

9.1. Guidelines............................................................................................................................ 23

9.2. Performance of the study .................................................................................................... 23

9.3. Calibration procedure .......................................................................................................... 23

9.4. Interpretation........................................................................................................................ 24

9.5. Results................................................................................................................................. 24

9.6. Conclusion........................................................................................................................... 24

10. VAPOUR PRESSURE................................................................................................................... 25

10.1. Guidelines............................................................................................................................ 25

10.2. Performance of the test ....................................................................................................... 25

10.3. Analytical method ................................................................................................................ 25

10.4. Reference substances......................................................................................................... 26

10.5. Interpretation........................................................................................................................ 27

10.6. Results................................................................................................................................. 28

10.7. Conclusion........................................................................................................................... 28

10.8. Figures ................................................................................................................................. 29

11. SURFACE TENSION..................................................................................................................... 31

11.1. Guidelines............................................................................................................................ 31

11.2. Statement ............................................................................................................................ 31

12. WATER SOLUBILITY.................................................................................................................... 32

12.1. Guidelines............................................................................................................................ 32

12.2. Reagents ............................................................................................................................. 32

12.3. Performance of the study .................................................................................................... 32

12.4. Analytical method ................................................................................................................ 33

12.5. Interpretation........................................................................................................................ 34

12.6. Results................................................................................................................................. 35

12.7. Conclusion........................................................................................................................... 36
EXP1313100 Project 505730

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13. PARTITION COEFFICIENT ........................................................................................................... 37

13.1. Guidelines............................................................................................................................ 37

13.2. Reagents ............................................................................................................................. 37

13.3. Performance of the study .................................................................................................... 37

13.4. Results................................................................................................................................. 38

13.5. Conclusion........................................................................................................................... 38

14. FLAMMABILITY............................................................................................................................. 39

14.1. Guidelines............................................................................................................................ 39

14.2. Performance of the study .................................................................................................... 39

14.3. Interpretation........................................................................................................................ 39

14.4. Results................................................................................................................................. 39

14.5. Conclusion........................................................................................................................... 39

15. SELF-IGNITION TEMPERATURE ................................................................................................ 40

15.1. Guidelines............................................................................................................................ 40

15.2. Performance of the test ....................................................................................................... 40

15.3. Interpretation........................................................................................................................ 40

15.4. Results................................................................................................................................. 40

15.5. Conclusion........................................................................................................................... 40

15.6. Figures................................................................................................................................. 41

16. HYDROLYSIS AS A FUNCTION OF PH....................................................................................... 42

16.1. Guidelines............................................................................................................................ 42

16.2. Reagents ............................................................................................................................. 42

16.3. Buffer solutions.................................................................................................................... 42

16.4. Performance of the study .................................................................................................... 42

16.5. Analytical method ................................................................................................................ 43

16.6. Interpretation........................................................................................................................ 44

16.7. Results................................................................................................................................. 45

16.8. Conclusion........................................................................................................................... 46

17. ADSORPTION COEFFICIENT...................................................................................................... 47

17.1. Guidelines............................................................................................................................ 47

17.2. Reagents ............................................................................................................................. 47

17.3. Performance of the study .................................................................................................... 47

17.4. Analytical method ................................................................................................................ 48

17.5. Formulas.............................................................................................................................. 49

17.6. Results................................................................................................................................. 50

17.7. Conclusion........................................................................................................................... 51

17.8. Figures................................................................................................................................. 52
EXP1313100 Project 505730

Final report - Page 4 - 

TABLES

Table 1 Statistical parameters of the calibration curve............................................................. 14

Table 2 Accuracy samples........................................................................................................ 15

Table 3 Stability of the analytical system and end solutions .................................................... 15

Table 4 Stability of stock solutions............................................................................................ 15

Table 5 Stored accuracy samples ............................................................................................ 16

Table 6 Density of the test substance....................................................................................... 24

Table 7 Results of the isothermal TGA analysis....................................................................... 28

Table 8 Vapour pressure of the test substance........................................................................ 28

Table 9 Main study - water solubility of the test substance ...................................................... 35

Table 10 Preliminary test - hydrolysis of the test substance at pH 4, pH 7 and pH 9 ................ 45

Table 11 Recoveries ................................................................................................................... 46

Table 12 Koc of the test substance.............................................................................................. 50

FIGURES

Figure 1 UPLC-MS/MS chromatogram of a 250 μg/L test substance solution [res. id. 472]. .... 17

Figure 2 UPLC-MS/MS chromatogram of the blank accuracy sample [res. id. 270]. ................ 17

Figure 3 Regression line: response of the test substance as a function of concentration. ....... 17

Figure 4 TGA curve of the test substance. ................................................................................ 21

Figure 5 DSC curve of the test substance obtained with Experiment 1..................................... 21

Figure 6 DSC curve of the test substance obtained during heating with Experiment 2............. 22

Figure 7 Weight loss curve of the test substance. ..................................................................... 29

Figure 8 Weight loss curve of hexachlorobenzene.................................................................... 29

Figure 9 Plot of log PT of the test substance versus 1/T............................................................ 30

Figure 10 Plots of the oven temperature and sample temperature versus time.......................... 41

Figure 11 UPLC chromatograms of the 220 mg/L test solution [top; res. id. 1260] and 

corresponding blank [bottom; res. id. 1259]. ............................................................... 52

Figure 12 The regression line of the reference substances: log k’ versus log Koc. ...................... 52

APPENDICES

Appendix 1 Certificate of analysis................................................................................................... 53


EXP1313100 Project 505730

Final report - Page 7 - 

4. SUMMARY

The results of the physico-chemical properties of the test substance are given below. 

Parameter Guideline(s) Result Comment

Analytical method SANCO 3029 successfully validated

Melting temperature EC A.1 

OECD 102

OPPTS 830.7200

no melting temperature Slight decomposition 

of the test substance 

was observed 

starting at 150°C 

(423K)

Boiling temperature EC A.2 

OECD 103

OPPTS 830.7220

no boiling temperature Slight decomposition 

of the test substance 

was observed 

starting at 150°C 

(423K)

Density EC A.3 

OECD 109

OPPTS 830.7300

20 D4 : 1.01 gas comparison 

pycnometer 

Vapour pressure EC A.4

OECD 104

OPPTS 830.7950

20°C < 1.5 × 10-3 Pa = 

< 1.1 × 10-5 mm Hg

25°C < 9.6 × 10-3 Pa = 

< 7.2 × 10-5 mm Hg

isothermal TGA 

effusion method

Surface tension EC A.5

OECD 115 

not required water solubility was 

< 1 mg/L

Water solubility EC A.6

OECD 105

OPPTS 830.7840

0.02 mg/L at 20°C by the 

column elution 

method

Partition coefficient EC A.8

OECD 107

OPPTS 830.7550

log Pow : > 7.7 at 20°C by the 

estimation method

Flammability EC A.10

UN N.1

not highly flammable

Self-ignition temperature EC A.16 not self-ignitable
EXP1313100 Project 505730

Final report - Page 8 - 

Hydrolysis as a function of 

pH

EC C.7

OECD 111

OPPTS 835.2120

The hydrolysis halflifetimes cannot be 

determined.

Adsorption coefficient EC C.19

OECD 121

log Koc : 4.45

(major component) 

HPLC method based 

on soil-adsorptionreference data