Reaction mass of Copper,di-µ-iodotris[triphenylphosphine]di- and iodobis(triphenylphosphino)copper

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2017

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)

Version / remarks:

adopted 13. April 2004;
resp. EU A.8

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:

Bruggolen® H3301
Batch no. 16101213
Production date 12. Oct. 2016
Expiry date 12. Oct. 2026

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

ca. 5.5

Temp.:

25 °C

pH:

ca. 6

Measurement Data

The retention times (RT) of the test item are presented in the following table:

Measurement	RT (min)
Measurement 1	19.074
Measurement 2	19.100
Measurement 3	19.134
Mean	19.102
Standard deviation	0.030

Calculated values

The calculated values are presented in the following table:

Measurement	Capacity Factor k	log Capacity Factor log k	log POW
Measurement 1	12.6448	1.1019	5.493
Measurement 2	12.6637	1.1026	5.495
Measurement 3	12.6877	1.1034	5.497
Mean			5.495
Relative Standard deviation			0.002

log P_OWwas calculated from the capacity factor as follows:

 log P_OW= (log k + 0.7919) / 0.3448

Using the correlation log k / log P_OW, the log P_OWof test itemIodobis(triphenylphospino)copperwas calculated as 5.50 ± 0.00 (mean ± standard deviation).

Conclusions:

Variations in the retention times of reference items and test item are very small. Therefore a stable configuration of the HPLC-column can be assumed.
The correlation log k/log POW is good: the coefficient of determination r2 was calculated with 0.9934. This value was considered as sufficiently high to use the calibration function for the determination of the log POW of the test item Iodobis(triphenylphospino)copper.
Using the correlation log k / log POW, the log POW of test item Iodobis(triphenylphospino)copper was calculated as 5.50 ± 0.00 (mean ± standard devia-tion).
No observations were made which might cause doubts concerning the validity of the study outcome.

Executive summary:

The study was performed using a HPLC with a C18 column.Eightreference items with different retention times and thiourea for the determination of the dead time were used to produce a calibration curve, since retention time on hydrophobic columns and P_OWare correlated. The reference items were chosen based on the results of the pre-test.

One vial was filled with the reference item mix and one vial with the test item solution. The vials were analysed using the HPLC with the program described below. First one injection from the solvent blank methanol/water 75/25 % (v/v) was made. Then three injections were measured from the reference item mix, three injections from the test item and again three injections from the reference item mix.

For each reference item, the capacity factor k was calculated from the retention time of thiourea and the retention time of the respective reference item.

A calibration function (log k versus log P_OW, linear fit) was determined using the literature values for P_OWof the reference items and the retention times in the six determinations.

With the calibration function log k versus log P_OW, the corresponding log P_OWvalues of the peak was determined:

Using the correlation log k / log P_OW, the log P_OWof test itemIodobis(triphenylphospino)copperwas calculated as

5.50 ± 0.00

(mean ± standard deviation of three independent determinations).

Description of key information

The log POW of test item Iodobis(triphenylphospino)copper was calculated as 5.50 ± 0.00.

Key value for chemical safety assessment

Log Kow (Log Pow):

5.5

at the temperature of:

25 °C