Amines, C12-14-alkyl, isooctyl phosphates

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

The study was conducted between 03 September 2014 and 09 June 2015

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

GLP guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2015

Report date:

2015

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Amines, C12-14-tert-alkyl, isooctyl mono phosphates

IUPAC Name:

Amines, C12-14-tert-alkyl, isooctyl mono phosphates

Constituent 2

Reference substance name:

Unknown, including minor amounts of diphosphate species, water. Possibly residual unreacted starting material and unknown byproducts.

IUPAC Name:

Unknown, including minor amounts of diphosphate species, water. Possibly residual unreacted starting material and unknown byproducts.

Test material form:

liquid: viscous

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Partition coefficient 1

Key result

Type:

Pow

Partition coefficient:

73.6

Remarks on result:

other: with respect to the C12-14 alkylamine species

Partition coefficient 2

Key result

Type:

log Pow

Partition coefficient:

1.87

Remarks on result:

other: with respect to the C12-14 alkylamine species

Partition coefficient 3

Key result

Type:

Pow

Partition coefficient:

>= 43.4 - <= 297 000

Remarks on result:

other: with respect to the isooctyl phosphate species

Partition coefficient 4

Key result

Type:

log Pow

Partition coefficient:

>= 1.64 - <= 5.47

Remarks on result:

other: with respect to the isooctyl phosphate species

Details on results:

Positive Mode MS Run
Mean log10 Pow: 1.87
Partition coefficient: 73.6

Negative Mode MS Run
Overall Log10 Pow: In the range 1.64 to ~ 5.47
Partition coefficient: In the range 43.4 to ~ 2.97E+05

Any other information on results incl. tables

Positive mode MS run

Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log₁₀P_ow values for the reference standards are shown in the following tables:

 

Dead Time	Retention time (mins) Injection 1	Retention time (mins) Injection 2	Mean Retention Time (mins)
Thiourea	1.270	1.278	1.274

 

Standard	Retention Time (mins) Injection 1	Retention Time (mins) Injection 2	Retention Time (mins) Mean	Capacity Factor (k')	Log10k'	Log10Pow
2 -Butanone	1.473	1.473	1.473	0.156	-0.806	0.3
Toluene	3.670	3.672	3.671	1.88	0.275	2.7
Naphthalene	4.836	4.841	4.839	2.80	0.447	3.6
Phenanthrene	10.704	10.731	10.718	7.41	0.870	4.5
Triphenylamine	24.104	24.166	24.135	17.9	1.25	5.7
DDT	32.570	32.630	32.600	24.6	1.39	6.5

Partition coefficient of sample

The retention times, capacity factor and log₁₀P_ow value determined for the sample are shown in the following table:

Injection	Retention Time (mins)	Capacity Factor (k′)	Log10k'	Log10Pow
1	2.177	0.709	-0.150	1.87
2	2.175	0.707	-0.150	1.87

Mean log₁₀P_ow: 1.87
Partition coefficient: 73.6

Negative mode MS run

Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log₁₀P_ow values for the reference standards are shown in the following tables:

 

Dead Time	Retention time (mins) Injection 1	Retention time (mins) Injection 2	Mean Retention Time (mins)
Thiourea	1.270	1.272	1.271

Standard	Retention Time (mins) Injection 1	Retention Time (mins) Injection 2	Retention Time (mins) Mean	Capacity Factor (k')	Log10k'	Log10Pow
2 -Butanone	1.472	1.474	1.473	0.159	-0.799	0.3
Toluene	3.669	3.686	3.678	1.89	0.277	2.7
Naphthalene	4.839	4.863	4.851	2.82	0.450	3.6
Phenanthrene	10.729	10.810	10.770	7.47	0.874	4.5
Triphenylamine	24.215	24.443	24.329	18.1	1.26	5.7
DDT	32.742	33.105	32.924	24.9	1.40	6.5

Partition coefficient of sample

The retention times, capacity factor and log₁₀P_ow value determined for the sample are shown in the following table:

Peak No.	Injection	Retention Time (mins)	Capacity Factor (k')	Log10k'	Log10Pow	Mean  Log10Pow
1	1	1.998	0.572	-0.243	1.59	1.64
1	2	2.052	0.615	-0.212	1.68
2 (complex)	1	~12.5 to ~19	~8.84 to ~14.0	~0.946 to ~1.15	~4.92 to ~5.47	~4.92 to ~5.47
2 ( complex)	2	~12.5 to ~19	~8.84 to ~14.0	~0.946 to ~1.15	~4.92 to ~5.47

Overall Log₁₀P_ow: In the range 1.64 to ~ 5.47
Partition coefficient: In the range 43.4 to ~ 2.97 x 10⁵

Applicant's summary and conclusion

Conclusions:

The partition coefficient (Pow) of the test item has been determined to be 73.6, log10 Pow 1.87 (with respect to the C12-14 alkylamine species) and in the range 43.4 to approximately 2.97E+05, log10 Pow in the range 1.64 to approximately 5.47 (with respect to the isooctyl phosphate species).

Executive summary:

The partition coefficient (octanol/water) of the test substance was 73.6, log₁₀ P_ow 1.87 (with respect to the C12-14 alkylamine species) and in the range 43.4 to approximately 2.97 x 10⁵, log₁₀ P_ow in the range 1.64 to approximately 5.47 (with respect to the isooctyl phosphate species), using the HPLC method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.