Propan-2-yl N-[(S)-(pentafluorophenoxy)(phenoxy) phosphoryl]-L-alaninate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

01 November 2012-17 January 2013

Reliability:

1 (reliable without restriction)

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:

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

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

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:

Propan-2-yl N-[(S)-(pentafluorophenoxy)(phenoxy)-phosphoryl]-L-alanine

EC Number:

695-076-0

Cas Number:

1334513-02-8

Molecular formula:

C18H17F5NO5P

IUPAC Name:

Propan-2-yl N-[(S)-(pentafluorophenoxy)(phenoxy)-phosphoryl]-L-alanine

Test material form:

solid: particulate/powder

Remarks:

migrated information: powder

Details on test material:

- Name of test material (as cited in study report): GS-606962
- Substance type: organic
- Physical state: white powder
- Lot/batch No.: PSI-172(2)-1-1-12001
- Storage condition of test material: room temperature in the dark

Results and discussion

Partition coefficient

Partition coefficient 1

Type:

Pow

Partition coefficient:

12 600

Temp.:

30 °C

pH:

7.37

Partition coefficient 2

Type:

log Pow

Partition coefficient:

4.1

Temp.:

30 °C

pH:

7.37

Any other information on results incl. tables

Preliminary estimate

The log₁₀P_ow was calculated to be: 4.38

The full KOWWIN calculation is presented in Appendix 1

Definitive test

Calibration

The retention time of the dead time and the retention times, capacity factors (k¹) and log₁₀P_ow values for the reference standards are shown in the following tables:

Table 2

Dead Time	Retention Time (mins)		Mean  Retention Time (mins)
	Injection 1	Injection 2
Thiourea	1.611	1.613	1.612

Table 3

Standard	Retention Time (mins)		Mean Retention Time (mins)	Capacity Factor (k')	Log10k'	Log10Pow
	Injection 1	Injection 2
Benzene	2.931	2.931	2.931	0.818	-8.73x10^-2	2.1
Toluene	3.789	3.789	3.789	1.35	0.131	2.7
Naphtalene	4.585	4.588	4.586	1.85	0.266	3.6
Phenanthrene	8.566	8.566	8.566	4.31	0.635	4.5
Triphenylamine	16.638	16.638	16.638	9.32	0.969	5.7
DDT	23.321	23.321	23.321	13.5	1.13	6.5

Partition coefficient of sample

The retention times, capacity factor and   Log₁₀P_ow value determined for the sample are shown in the following table:

Table 4

Injection	Retention Time (mins)	Capacity Factor (k')	Log10k'	Log10Pow
1	6.519	3.04	0.483	4.10
2	6.519	3.04	0.483	4.10

Mean  Log₁₀P_ow: 4.10

Partition coefficient: 1.26 x 10⁴

^Discussion

The result from the preliminary test indicated that the HPLC method was the most suitable for determination of partition coefficient for this test item.

The chromatography of the test item showed one sharp main peak with a well-defined and reproducible retention time. The HPLC method was therefore considered to be suitable for the purpose of the study. Based on chromatographic data, the test item was considered to be stable during the test procedure.

Applicant's summary and conclusion

Conclusions:

The partition coefficient of the test item has been determined to be 12600, log10Pow 4.10.

Executive summary:

Partition Coefficient

1.26 x 10 ⁴, log₁₀P_ow 4.10, using the 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

hemicals, 13 April 2004.