Study Title 

Study Director 

Test Facility 

Sponsor 

Internal distribution 

Study No. 

FINAL REPORT 

Partition coefficient n-octanol/water of 

according to OECD Guideline No. 117. 

Archives 

Author. 
Study No. - Final report 

CONTENTS: 

Title page 

Contents 

Statement of GLP compliance (Swiss GLP monitoring authorities) 

Statement of GLP compliance (Study Director) and signatures 

Quality Assurance Unit 

Summary 

1 . General information 

2. Information on the test substance 

2.1. Identity 

3. 

4. 

5. 

2.2. Physical-chemical and analytical data 

Test method and conditions 

3.1 . Principle 

3.2. Equipment and conditions 

3.3. Reference substances 

3.4. HPLC procedure 

Results 

Conclusion 

Appendix 1 : Partition coefficient calculations 

Appendix 2: Graph log Pow= f(log k) 

Appendix 3 : Chromatogram of the reference substances 

Appendix 4 : Chromatogram of the test substance 

Total number of pages : 15 

Page 2/15 

Page 

1 

2 

3 

4 

5 

6 

7 

8 

8 

8 

9 

9 

9 

10 

11 

11 

11 

12 

13 

14 

15 
Study No. - Final report Page 3/15 

The Swiss GLP Monitoring Authorities 

Swiss Federal 

Office of 

Public Health 

Swiss Agency for the 

Environment, Forests 

and Landscape 

lntercantonal Office 

for the Control of 

Medldnes 

Statement of GLP Compliance 

It is hereby confirmed that 

during the period of 

the following Test Facility of 

March 31 - April 1, 2005 

was inspected by the Swiss Agency for the Environment, Forests and Landscape with 

respect to the compliance with the Swiss legislation on Good Laboratory Practice. 

Test Facility Areas of expertise 

Environmental Toxicity Studies 

Physical-chemical Testing 

The inspection was performed in agreement with the OECD Guidelines for National GLP 

Inspections and Audits. It was found that the aforementioned test facility was operating in 

compliance with the Swiss Ordinance on Good Laboratory Practice [SR 813.016.5] at the 

time it was inspected. 

Bem, June 2005 

Swiss Agency for the Environment, 

Forests and Landscape 
Study No. - Final report Page 4/15 

STATEMENT OF COMPLIANCE WITH GOOD LABORATORY PRACTICE: 

Study No. 

Test substance 

Title Partition coefficient n-octanol/water of according 

to OECD Guideline No. 117. 

This study has been performed in compliance with the Swiss Ordinance relating to 

Good Laboratory Practice, adopted May 18th, 2005 [AS 813.112.1 ]. This ordinance is 

based on the OECD Principles of Good Laboratory Practice, as revised in 1997 and 

adopted November 26th.1997 by decision of the OECD Council [C(97)186/Final]. 

The undersigned declare that this study was carried out according to the procedures 

herein described and this report represents a true and accurate record of the results 

obtained. 

Study director 

Test Facility Management: 

Date: /1 ;:>n I 1"3 / zoo) I 

-; 'Oui- Date: Hpn -~ ( 
Study No. - Final report Page 5/15 

QUALITY ASSURANCE UNIT 

STATEMENT 

Study No. 

Test substance 

Study title Partition coefficient n-octanol/water of according 

to OECD Guideline No. 117. 

Test facilities are periodically inspected and the results are reported to the responsible 

persons and the management. 

Experimental procedures (process-based) were periodically inspected. The study plan 

and this final report were audited by the Quality Assurance Unit. The dates are given 

below: 

Dates of Reports to 

Dates and Types of QAU inspections the Study Director and 

to the Management 

September 11, 2006 Study plan September 11 , 2006 

September 13, 2006 Preparation and stabilization of the September 13, 2006 

system 

··~··~)···~gof Final report ~ ;. 5. , .. ~-P.f!]:. 

The methods and procedures as used in the reference study are accurately described 

in this document and reported results reflect accurately the raw data of the study. 

Manager, Quality Assurance Unit 

Date 
Study No. - Final report Page 6/15 

SUMMARY 

The Partition Coefficient n-octanol/water of was determined by the 

Reverse Phase High Performance Liquid Chromatographic Method according to the 

OECD Guidelines for Testing of Chemicals, Method No. 117. 

The result is: 

Partition coefficient n-octanol/water of log Pow= 3.6. 
Study No. - Final report Page 7/15 

1. GENERAL INFORMATION 

Study No. 

Purpose 

Guidelines 

Study Director 

Laboratory 

Technician 

Schedule: 

Partition coefficient n-octanol/water of by the 

Reverse Phase High Performance Liquid Chromatographic 

Method. 

OECD Guidelines for Testing of Chemicals, Method No. 117 

(1989). 

92/69/EEC, Method A.a. Partition coefficient (HPLC method) 

Study initiation date: August 30, 2006 

Start of experiments: September 13, 2006 

End of experiments : September 14, 2006 

Study completion date: .lfpo.!..t;?:'y" .. Zo.o ~ / 

Archives The study plan, all data generated and recorded during the 

study and the final report will be stored in the Archives of the 

for at 

least ten years after issue of the final report. 
Study No. - Final report 

2. INFORMATION ON THE TEST SUBSTANCE 

2. 1 . Identity 

Commercial name 

Code No. 

Chemical nature 

Empirical formula 

Molecular Weight 

CAS No. 

2.2. Physical-chemical and analytical data 

-General 

Aspect 

- Sample tested 

Lot No. 

Purity 

Expiration date 

(GC) 

May 14, 2007. 

Page 8/15 
Study No. - Final report Page 9/15 

3. TEST METHOD AND CONDITIONS 

3. 1 . Principle of the method 

Reverse phase High Performance Liquid Chromatography on octadecyl-modified silica 

stationary phase is used. 

Partitioning on the column occurs in order of hydrophobicity when a suitable mobile 

phase is used. From relationships between the measured retention times and the 

known octanol/water partition coefficients of reference substances, the partition 

coefficient of the test substance is calculated. 

3.2. Equipment and conditions 

HPLC equipment : 

The operating conditions were: 

-Column 

-Mobile phase 

-Flow rate 

- Column temperature 

- Detector temperature 

- Injected volume 
Study No. - Final report Page 10/15 

3. 3. Reference substances 

Seven substances were chosen having log Pow ranging from 0.9 to 5.7. Thiourea is 

used as an unretained compound for the determination of the "dead time" to. 

Individual solutions of these eight substances in acetonitrile were prepared at the 

concentrations given in Table 1. 

Table 1 

Substance log Pow Concentration Art. No. Purity 

[gil] [%] 

Thiourea --- 1.6 88810 100.0 

Aniline 0.9 2.0 10400 100.0 

Methyl benzoate 2.1 1.8 12460 99.9 

Benzophenone 3.2 2.0 12750 99.9 

Naphthalene 3.6 2.0 70211 99.8 

1 ,2,4-Trichloro- 4.2 4.0 91170 99.1 

benzene 

n-Butylbenzene 4.6 4.0 19610 98.7 

Triphenylam ine 5.7 4.0 92930 99.9 

Supplier : Fluka, Buchs (AG), Switzerland. 

On the day of the determination, a calibration mixture of these eight substances was 

prepared by mixing 2 ml of each of the individual solutions and adding enough doubledistilled water to obtain a solvent composition similar to the mobile-phase (1 0.6 ml). 
Study No. - Final report Page 11/15 

3.4. HPLC procedure 

A solution of the test substance was prepared in the mobile phase (22.4 mg in 

50 ml). 

After equilibration of the HPLC system, the calibration mixture was injected first, 

followed by the test chemical solution twice and the calibration mixture again. See 

Appendixes 3 and 4 for examples of the chromatograms obtained. 

Retention times tR were measured and averaged and the decimal logarithms of the 

capacity factors k were calculated. The linear regression parameters of the relationship 

log Pow = f(log k) 

were also calculated from the data obtained with the calibration mixture and, therewith, 

log Pow of the test substance was determined from its measured capacity factor. 

4. RESULTS 

Detailed results are given in Appendix 1 and illustrated by the graph in Appendix 2. 

5. CONCLUSION 

The chromatogram shows one peak at retention time 6.995 minutes, corresponding to a 

partition coefficient (log value) of 3.6. 

Therefore: 

Partition coefficient n-octanol/water of log Pow= 3.6. 

N.B.: The determination was performed at 35 oc (temperature of the column), but the value obtained 

above can be considered to represent the value at an unspecified, probably ambient temperature since no 

mention is made in the guidelines of the temperature at which the tabulated reference substances log Pow 

values were determined. Partition coefficients of the test and reference substances are assumed to vary 

with temperature in the same way. 
Study No. - Final report 

Appendix 1 

PARTITION COEFFICIENT 

DETERMINATION BY REVERSE-PHASE HPLC 

REFERENCE SUBSTANCES log Pow tR1 tR2 tAm 

thiourea 1.75 1.75 1.75 

Aniline 0.9 2.57 2.58 2.58 

Methyl benzoate 2.1 3.72 3.74 3.73 

Benzophenone 3.2 5.38 5.41 5.40 

Naphthalene 3.6 6.33 6.36 6.35 

1 ,2,4-trichlorobenzene 4.2 9.99 10.04 10.02 

n-butylbenzene 4.6 12.58 12.65 12.62 

triphenylamine 5.7 21.02 21.14 21.08 

Page 12/15 

k log k 

0.471 -0.327 

1.131 0.054 

2.083 0.319 

2.626 0.419 

4.723 0.674 

6.209 0.793 

11.046 1.043 

tR1, tR2, tAm: retention times (1 rst measurement, 2nd measurement, average) 

k = (tR/t0)-1 : capacity factor, tO : "dead time", i.e. retention time of thiourea 

Linear regression parameters : log Pow = a * log k + b 

Correlation coefficient r = 0.9972 a= 3.4353 b = 2.0113 

TEST SUBSTANCE : 

tR1 tR2 tAm k log k log Pow 

2.9969 0.4767 3.6 
Study No. - Final report 

log Pow 

6.0 

5.0 

4.0 

3.0 

2.0 

1.0 

0.0 

..().4 

• 

-o.2 0.0 

Appendix 2 

• 

0.2 

• 

0.4 

log k 

0.6 

Page 13/15 

• 

• 

• 

0.8 1.0 1.2 
Study No. - Final report 

65, 

1 55~ 

50, 

, ____ ~--~_,5_ _____ _ 1Q 

Appendix 3 

"' 0 

c;; 

Hi- 2Q 

Chromatogram of the reference substances 

Page 14/15 

25 
Study No. - Final report 

Appendix 4 

Chromatogram of 

Page 15/15