Reaction products of 3-aminomethyl-3,5,5-trimethylcyclohexylamine and m-phenylenebis(methylamine) with 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bisoxirane

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

from 2009-09-01 to 2009-11-04

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

The study is regarded as reliable without restrctions because it was conducted in accordance with GLP regulation and guideline.

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Version / remarks:

440/2008/EC; May 2008

Deviations:

no

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

13 April 2004

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

2.33

Temp.:

25 °C

pH:

ca. 10

Details on results:

log Pow based on last eluting peak: < 2.33 ± 0.011 (95 % confidence interval)

Result

The three calibration series and three test item series were measured alternately. The partition coefficient Pow was estimated based on a calibration curve using 6 reference items.

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 = 0.648 * log Pow – 0.450         (Rsq = 0.976)

The capacity factors k and log Pow for the test item were calculated based on the calibration data obtained with the reference substances (see Table 2 and 3).

Table 2.: Measured and calculated data of last eluting peak (> 5 area%)

Chemical name	Retention time (min)	log k'	log Pow	Pow	Accuracy log unit
		Calculated data
Test item	4.36	0.228	1.05	11	0.02
	4.36	0.228	1.05	11
	4.40	0.235	1.06	11
	4.41	0.236	1.06	11
	4.43	0.239	1.06	12
	4.44	0.241	1.07	12
Mean	4.40	0.235	1.06	11
Conf. (95 %)	-	-	0.013	0.3
CV%	0.8	-	-	-

 

Table 3.:  Measured and calculated data of last eluting peak

Chemical name	Retention time (min)	log k'	log Pow	Pow	Accuracy log unit
		Calculated data
Test item	20.05	1.056	2.32	211	0.02
	20.06	1.056	2.32	211
	20.27	1.061	2.33	215
	20.31	1.062	2.33	215
	20.46	1.066	2.34	218
	20.51	1.067	2.34	219
Mean	20.28	1.061	2.33	215
Conf. (95 %)	-	-	0.011	5.5
CV%	1.0	-	-	-

 

Quality criteria were met, as values of log p derived from individual measurements fell within a range of ± 0.1 log units.

The determined log Pow: based on last eluting peak (> 5 area%): < 1.06 ± 0.013 (95 % confidence interval)

The estimated Pow: based on last eluting peak (> 5 area%): < 11 ± 0.3 (95 % confidence interval) 

The determined log Pow: based on last eluting peak: < 2.33 ± 0.011 (95 % confidence interval)

The estimated Pow: based on last eluting peak: < 215 ± 5.5 (95 % confidence interval)

Conclusions:

Components of the test item eluted in a wide range, from t=0 until 20.3 minutes. Main components (> 5%) eluted from t=0 to 4.4 minutes. Based on this experiment the estimated log Pow of the test item is 2.3 considering the last eluating peak.

Executive summary:

A study according to OECD 117 and EU Method A.8 was performed to determine the partition coefficinet of the test item. The partition coefficient Pow of the test item was determined based on a calibration curve using six reference items. The log Pow value was calculated, using the measured regression coefficients and the capacity factor of the test item. Components of the test item eluted in a wide range, from t = 0 until t = 20.3 minutes. Main components (> 5 %) eluted from t = 0 to t = 4.4 minutes. Based on this experiment the log Pow of the test item is 2.3 considering the main components.

The determined logPow : based on last eluting peak: < 2.33 ± 0.011 (95 % confidence interval)

The estimated Pow         : based on last eluting peak: < 215 ± 5.5 (95 % confidence interval)

Description of key information

The partition coefficient was determined according to EU Method A.8, resulting in a log Pow of 2.3 for the test item.

Key value for chemical safety assessment

Log Kow (Log Pow):

2.3

at the temperature of:

20 °C

Additional information

A study according to OECD 117 and EU Method A.8 was performed to determine the partition coefficinet of the test item. The partition coefficient Pow of the test item was determined based on a calibration curve using six reference items. The log Pow value was calculated, using the measured regression coefficients and the capacity factor of the test item. Components of the test item eluted in a wide range, from t = 0 until t = 20.3 minutes. Main components (> 5%) eluted from t = 0 to t = 4.4 minutes. Based on this experiment the log Pow of the test item is 2.3 considering the main components.