N,N'-bis(5,5-dimethyl-1,3,2-dioxaphosphinane-2-oxide-2-yl)ethane-1,2-diamine

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

28 April 2014 to 29 April 2014

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)

Version / remarks:

Commission Regulation (EC) No 440/2008 of 30 May 2008 laying down test methods pursuant to Regulation (EC) No 1907/2006 of the European Parliament and of the Council on the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), Method A.8. “Partition Coefficient”, Official Journal of the European Union L 142 of 31 May 2008

Deviations:

not specified

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

Organisation for Economic Co-operation and Development (OECD) Guidelines for Testing of Chemicals, Guideline No. 117, “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method” updated Guideline, adopted 13 April 2004

Deviations:

not specified

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:

No further details specified in the study report.

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

< 1

Temp.:

25 °C

Remarks on result:

other: pH not specified

Details on results:

The three calibration series and three test item series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using 6 reference substances.
The capacity factors k were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values. The equation of the curve fitted to the calibration points is as follows:
log k = 0.426 × log Pow - 0.840 (Rsq = 0.952)
The accurate log Pow for SH-0850 could not be calculated, because the measured retention time is out of the calibrated range.
Retention time measured for SH-0850 (2.47 min) is less than the first eluting standard, Acetanilide (2.95 min).This result shows that log Pow of SH-0850 is less than the calibrated range.
The estimated log Pow is lower than 1.0.

Measured and calculated data for the reference substances:

Chemical name	Log Pow	Retention time (min)	Log k’	Repeatability ∆ log Pow log unit	Accuracy log unit	Log Pow
	OECD 117		Calculated			Calculated
Thiourea	-	2.28	For determination of dead time
		2.28
		2.29
		2.29
		2.30
		2.30
	Mean	2.29
	CV%	0.4
Acetanilide	1.0	2.95	-0.540	0.05	0.3	0.7
		2.94	-0.547			0.7
		2.93	-0.554			0.7
		2.93	-0.554			0.7
		2.96	-0.534			0.7
		2.96	-0.534			0.7
	Mean	2.95	-0.544			0.7
	CV%	0.5	-			-
Acetophenone	1.7	4.32	-0.052	0.06	0.1	1.8
		4.32	-0.052			1.8
		4.21	-0.077			1.8
		4.22	-0.074			1.8
		4.31	-0.054			1.8
		4.31	-0.054			1.8
	Mean	4.28	-0.061			1.8
	CV%	1.2	-			-
Methyl Benzoate	2.1	5.64	0.165	0.06	0.2	2.4
		5.64	0.165			2.4
		5.44	0.138			2.3
		5.46	0.141			2.3
		5.59	0.159			2.3
		5.60	0.160			2.3
	Mean	5.56	0.155			2.3
	CV%	1.6	-			-
Ethyl Benzoate	2.6	7.70	0.373	0.07	0.2	2.8
		7.70	0.373			2.8
		7.34	0.343			2.8
		7.35	0.344			2.8
		7.54	0.360			2.8
		7.55	0.361			2.8
	Mean	7.53	0.359			2.8
	CV%	2.1	-			-
Diphenylamine	3.4	10.66	0.563	0.09	0.1	3.3
		10.65	0.562			3.3
		9.99	0.527			3.2
		10.08	0.532			3.2
		10.33	0.545			3.3
		10.32	0.545			3.3
	Mean	10.34	0.546			3.3
	CV%	2.7	-			-
Naphthalene	3.6	12.48	0.648	0.05	0.1	3.5
		12.38	0.644			3.5
		11.96	0.626			3.4
		12.03	0.629			3.4
		12.20	0.636			3.5
		12.19	0.636			3.5
	Mean	12.21	0.636			3.5
	CV%	1.6	-			-

 

Measured data of SH-0850

Chemical name	Retention time (min)
SH-0850	2.47
	2.46
	2.47
	2.48
	2.47
	2.48
Mean	2.47
Conf.(95%)	-
CV%	0.3

 

Conclusions:

The accurate log Pow for SH-0850 could not be calculated, because the measured retention time is out of the calibrated range.
The estimated log Pow is lower than 1.0.

Executive summary:

The partition coefficient (P) is defined as the ratio of the equilibrium concentrations of a dissolved substance in a two-phase system. In this case there is a partitioning between the mobile solvent phase and the hydrocarbon stationary phase. This enables the relationship between the retention time on a reverse-phase column and the n-octanol/water partition coefficient to be established.

The purpose of this study was to determine the partition coefficient of SH-0850.

 

The test method uses HPLC for determination of the partition coefficient.

 

The accurate log Pow for SH-0850 could not be calculated, because the measured retention time is out of the calibrated range.

Retention time measured for SH-0850 (2.47 min) is less than the first eluting standard, Acetanilide (2.95 min). This result shows that log Pow of SH-0850 is less than the calibrated range.

 

The estimated log Pow is lower than 1.0.

Description of key information

The estimated log Pow is lower than 1.0.

Key value for chemical safety assessment

Log Kow (Log Pow):

1

at the temperature of:

25 °C

Additional information

The test method uses HPLC for determination of the partition coefficient.

The accurate log Pow for SH-0850 could not be calculated, because the measured retention time is out of the calibrated range.

Retention time measured for SH-0850 (2.47 min) is less than the first eluting standard, Acetanilide (2.95 min). This result shows that log Pow of SH-0850 is less than the calibrated range.

The estimated log Pow is lower than 1.0.