Benzenesulfonic acid, 4-C10-13-sec-alkyl derivs., ammonium salts

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

11 July 2017 - 25 September 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

Study was conducted in accordance with international guidelines and in accordance with GLP. All guideline validity criteria were met.

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

Version / remarks:

Regulation (EC) 440/2008 of 30 May 2008

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

13 April 2004

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

other: N/A - Partition coefficient determined by HPLC method.

Key result

Type:

log Pow

Partition coefficient:

>= 3.74 - <= 5.87

Temp.:

20 °C

pH:

7

Remarks on result:

other: Mean Value

Remarks:

Test item is a complex substance. Reported values relate to the first and last eluting peaks.

Table 7: Retention time and log Pow of test item (mean of two runs)

Run	Retention time	Mean retention time	Absolute deviation	log POW	Mean log Pow	Absolute deviation of log Pow
1	5.478 – 24.294	5.45 – 24.16	≤ 0.28	3.74 – 5.88	3.74 – 5.87	≤ 0.02
2	5.421 – 24.016			3.73 – 5.86

As the test item eluted as a several peaks, the first and the last signal were used to calculate the range of the log Pow.

 

Table 8: Calibration parameters

Run		Slope		Intercept	R^2
1	Log Pow =	2.886969	x log k	+ 2.252409	0.9917
2	Log Pow =	2.887338	x log k	+ 2.252913	0.9917

 

Table 9: Run 1, values for determination of Pow, dead time and calibration graph.

Name	Log Pow (nominal)	Retention time (min)	Mean retention time (min)	Standard Deviation (min)	log k	Log Pow (determined)	Mean log Pow	SD log Pow
Test Item	-	5.483 - 24.372	5.478 - 24.294	0.006 - 0.064	0.517 - 1.257	3.74 - 5.88	3.74 - 5.88	0.00 - 0.00
		5.480 - 24.279			0.517 - 1.255	3.74 - 5.88
		5.480 - 24.305			0.517 - 1.256	3.74 - 5.88
		5.470 - 24.218			0.516 - 1.254	3.74 - 5.87
Thiourea	-	1.277	1.278	0.001	-	-	-	-
		1.278
		1.278
		1.279
Naphthalene	3.6	5.022	5.030	0.007	0.467	3.60	3.60	0.00
		5.028			0.468	3.60
		5.035			0.468	3.60
		5.036			0.468	3.60
Benzylbenzoate	4.0	5.939	5.950	0.009	0.562	3.87	3.88	0.00
		5.947			0.563	3.88
		5.956			0.564	3.88
		5.959			0.564	3.88
Phenanthrene	4.5	9.736	9.754	0.015	0.821	4.62	4.63	0.01
		9.748			0.821	4.62
		9.763			0.822	4.63
		9.768			0.822	4.63
Fluoranthene	5.1	13.641	13.671	0.024	0.986	5.10	5.10	0.00
		13.662			0.986	5.10
		13.688			0.987	5.10
		13.694			0.987	5.10
Triphenylamine	5.7	24.306	24.365	0.050	1.256	5.88	5.88	0.00
		24.340			1.256	5.88
		24.401			1.258	5.88
		24.411			1.258	5.88
4,4'-DDT	6.5	33.791	33.866	0.061	1.406	6.31	6.31	0.00
		33.842			1.406	6.31
		33.923			1.407	6.31
		33.907			1.407	6.31

 

Table 10: Run 2, values for determination of Pow, dead time and calibration graph.

Name	Log Pow (nominal)	Retention time (min)	Mean retention time (min)	Standard Deviation (min)	log k	Log Pow (determined)	Mean log Pow	SD log Pow
Test Item	-	5.426 - 24.044	5.421 - 24.016	0.006 - 0.031	0.511 - 1.250	3.73 - 5.86	3.73 - 5.86	0.00 - 0.00
		5.421 - 24.024			0.510 - 1.250	3.73 - 5.86
		5.423 - 24.024			0.511 - 1.250	3.73 - 5.86
		5.412 - 23.971			0.509 - 1.249	3.72 - 5.86
Thiourea	-	1.279	1.279	0.000	-	-	-	-
		1.279
		1.278
		1.279
Naphthalene	3.6	5.038	5.033	0.004	0.468	3.60	3.60	0.00
		5.031			0.467	3.60
		5.030			0.467	3.60
		5.031			0.467	3.60
Benzylbenzoate	4.0	5.961	5.954	0.005	0.564	3.88	3.88	0.00
		5.951			0.563	3.88
		5.951			0.563	3.88
		5.953			0.563	3.88
Phenanthrene	4.5	9.768	9.756	0.008	0.822	4.63	4.62	0.00
		9.751			0.821	4.62
		9.751			0.821	4.62
		9.754			0.821	4.62
Fluoranthene	5.1	13.694	13.677	0.012	0.987	5.10	5.10	0.00
		13.668			0.986	5.10
		13.670			0.986	5.10
		13.674			0.986	5.10
Triphenylamine	5.7	24.406	24.375	0.021	1.257	5.88	5.88	0.00
		24.361			1.256	5.88
		24.368			1.257	5.88
		24.364			1.256	5.88
4,4'-DDT	6.5	33.899	33.854	0.031	1.407	6.32	6.31	0.01
		33.836			1.406	6.31
		33.846			1.406	6.31
		33.834			1.406	6.31

 

Conclusions:

Log Pow was determined to be 3.74 - 5.87, with an absolute deviation of ≤ 0.02.

Executive summary:

EU Method A.8. – The partition coefficient of the test item was determined using the HPLC method.  The procedure employed was designed to be compatible with Method A.8. Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008.

Analysis was performed using a solid phase of long hydrocarbon chains chemically bound onto silica (Luna 5µ C18(2) 100A; 250 x 3.0 mm), with a mobile phase mixture of 75 % methanol and 25 % 0.01 M phosphate buffer (pH 7).  A PDA detector at 220 nm was used for both the test item and reference substances.  Reference items were used to determine column dead time and regression coefficients.

For the test item a mean measured partition coefficient range of log Pow = 3.74 – 5.87, with an absolute deviation of ≤ 0.02 log units at 20 °C ± 1 °C was determined.

Description of key information

Partition coefficient: Log P_ow = 3.74 - 5.87; EU Method A.8.; C Bär (2017)

Key value for chemical safety assessment

Log Kow (Log Pow):

4.81

at the temperature of:

20 °C

Additional information

EU Method A.8. – The partition coefficient of the test item was determined using the HPLC method.  The procedure employed was designed to be compatible with Method A.8. Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008.

Analysis was performed using a solid phase of long hydrocarbon chains chemically bound onto silica (Luna 5µ C18(2) 100A; 250 x 3.0 mm), with a mobile phase mixture of 75 % methanol and 25 % 0.01 M phosphate buffer (pH 7).  A PDA detector at 220 nm was used for both the test item and reference substances.  Reference items were used to determine column dead time and regression coefficients.

For the test item a mean measured partition coefficient range of log Pow = 3.74 – 5.87, with an absolute deviation of ≤ 0.02 log units at 20 °C ± 1 °C was determined.