Triisononylamine

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From 2017-12-11 to 2018-04-05

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)

Version / remarks:

2006

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

slow-stirring method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Triisononylamine

EC Number:

254-104-8

EC Name:

Triisononylamine

Cas Number:

38725-13-2

Molecular formula:

C27H57N

IUPAC Name:

tris(7-methyloctyl)amine

Test material form:

liquid

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

7.38

Temp.:

25 °C

pH:

ca. 8.4

Remarks on result:

other: +/- 0.02

Details on results:

Thermostated glass flasks containing the aqueous phase and n-octanol were slowly stirred, after dosing the test item dissolved in octanol, until equilibrium distribution of the test item between the two phases was achieved. The temperature was kept constant at 25 °C ± 1 °C. The concentration of the test item in the phases was measured by HPLC with MS/MS detection. The partition coefficient (n-octanol/water) log Pow was calculated. The equilibrium distribution was defined to be achieved, when four sampling intervals separated by at least 5 hours yielded similar log Pow values, expressed by a plateau with zero slope. The testing was performed in triplicate.
The following value for the log Pow was obtained: 7.38 ± 0.02 at a mean pH value of 8.4

Any other information on results incl. tables

Slow-Stirring Test - Results Obtained for log P_owVersus Stirring Time

Stirring Time [hours]	Sample Name	Measured Concentration in n-Octanol [µg/L]	Measured Concentration in Water [µg/L]	Log Pow	Mean
409	1	24152779	751	4.51	4.49
	2	23897066	772	4.49
	3	24460544	824	4.47
427	1	23778180	812	4.47	4.46
	2	23532394	824	4.46
	3	23999211	857	4.45
433	1	25106342	840	4.48	4.47
	2	25332196	867	4.47
	3	25227445	880	4.46
451	1	23818338	845	4.45	4.45
	2	23527758	805	4.47
	3	23643908	872	4.43

The tabulated values of the samples represent rounded results obtained by calculation using the exact data.

 

 Results obtained for log P_owAverage Value

Experimental Unit i	Stirring Time [hours]	Log Pow	Log Pow ,i	Statistical Weight of Uniti Wi	Log Pow ,Av ±σLog Pow ,Av
Unit 1	409	4.51	4.47	1.07 E-06	4.47 ±0.01
	427	4.47
	433	4.48
	451	4.45
Unit 2	409	4.49	4.47	4.18 E-07
	427	4.46
	433	4.47
	451	4.47
Unit 3	409	4.47	4.45	5.24 E-07
	427	4.45
	433	4.46
	451	4.43

The tabulated values of the samples represent rounded results obtained by calculation using the exact data.

 

 Calculation of Mass Balance for the First Experimental Unit

	n-Octanol			Water
Stirring Time [hours]	Measured Concentration [µg/L]	Sample Volume [ml]	Amount Test Item [µg]	Measured Concentration [µg/L]	Sample Volume ** [ml]	Amount Test Item [µg]
113.5	24200763	0.1	2420	196	12.5	2.45
119.5	25600658	0.1	2560	251	12.9	3.22
138.5	25146934	0.1	2515	284	13.0	3.70
144.5	25600080	0.1	2560	321	9.66	3.10
162.5	24265064	0.1	2427	402	11.7	4.70
168	25101467	0.1	2510	410	11.1	4.53
283	28693855	0.1	2869	649	12.6	3.79
289	27233100	0.1	2723	676	9.53	3.74
307	28511180	0.1	2851	703	8.11	4.41
313	27367971	0.1	2737	758	10.9	3.17
409	24152779	0.1	2415	751	9.37	4.62
427	23778180	0.1	2378	812	11.0	5.63
433	25106342	0.1	2511	840	10.3	4.82
451	23818338	0.1	2382	845	10.7	6.55
457^a	24054715	0.1	2405	897	11.5	7.81
		+ 48.5*	+ 1166654*		+ 625*	+ 561*
	Measured total amount		1204917	Measured total amount		655

The tabulated values of the samples represent rounded results obtained by calculation using the exact data.

* amounts remaining in test vessel after last sampling

** including dead volume in the sampling pipe

a: the log P_owdetermined for this stirring time was not used for the calculation of the average log P_ow. The equilibrium was achieved for the 4 previous measurements and still stable till 457 hours stirring (slope not significantly different from 0).

  

Mass Balance for Determination of Log P_ow

Test		Measured Total Amount in n-Octanol [µg]		Measured Total Amount in Water [µg]		Measured Total amount both phases [µg]		Added total amount [µg]		Recovery [%]
1		1204917		655		1205572		1282050		94
2		1261170		630		1261801		1282050		98
3		1261395		677		1262072		1282050		98

The tabulated values of the samples represent rounded results obtained by calculation using the exact data.

 

Applicant's summary and conclusion

Conclusions:

During this study, the partition coefficient (n-octanol/water) log Pow of the test item TRIISONONYLAMINE was determined using the slow-stirring method.
The following value for the log Pow was obtained: 7.38 ± 0.02 at a mean pH value of 8.4 at 25°C.

Executive summary:

During this study the partition coefficient (n-octanol/water) log Pow of the test item TRIISONONYLAMINE was determined using the slow-stirring method (OECD 123) and following GLP. The slow-stirring method was used, because the shake flask method (OECD guideline no. 107, applicable for logPow values between -2 and 4) cannot be applied. The log Pow value was estimated to be 11.6 (KOWIN v1.67). The slow-stirring method is applicable for highly hydrophobic compounds. Due to the process of slowly stirring, the formation of n-octanol microdroplets in water is avoided, eliminating the risk of an apparently enhanced concentration of the test item in water and thus an underestimation of the log Pow value.

Thermostated glass flasks containing the aqueous phase and n-octanol were slowly stirred, after dosing the test item dissolved in n-octanol, until equilibrium distribution of the test item between the two phases was achieved. The temperature was kept constant (± 1 °C) at 25 °C. The concentration of the test item in the phases was measured by HPLC-MS/MS. From the measured concentrations, the partition coefficient (n-octanol/water) was calculated. The equilibrium distribution was achieved, when four sampling intervals yielded similar log Pow values (plateau with zero slope).

The following value for the log Pow was obtained: 7.38 ± 0.02 at a mean pH value of 8.4.