9-Anthracenecarboxylic acid, (triethoxysilyl)methyl ester

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2003-01-31

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Remarks:

structural formula and CAS number of the reference substances and the CAS Number of the test substance are missing

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

1992

Deviations:

no

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

1989

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

signed, 2002-07-09

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

- Storage condition of test material: In the freezer protected from light, under nitrogen

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

5.6

Temp.:

23 °C

Remarks on result:

other: no pH reported

Calculation method:

From the structural formula of the test substance, the log P_ow was calculated to be 5.9, using the Rekker calculation method.

 

HPLC method:

One large and nine small test substance peaks were observed in the chromatograms of the 119.8 mg/L test substance solution. It was assumed that the large peak derives from the major component of the test substance whereas the small peaks derive from impurities.

The t0 (retention time of the unretarded component) was determined to be 1.092 min (mean of 1.092 and 1.091 min).

Substance	tr*	k’	log k’	log Pow	Pow	% of total peak area
Reference substances
Ethylmethylketone	1.341	0.228	-0.642	0.3
Nitrobenzene	2.020	0.850	-0.070	1.9
1,4-Dichlorobenzene	4.875	3.466	0.540	3.4
1,2,4-Trichlorobenzene	8.326	6.628	0.821	4.2
Triphenylamine	18.897	16.312	1.213	5.7
2,4-DDT	28.082	24.727	1.393	6.2
Test substance
impurity 1 (peak 1)	0.75	-0.313	-0.504	<0.3**	<2.0 x 10^0	2.7
impurity 1 (peak 1)	2.105	0.929	-0.032	2.0***	8.9 x 10^1	4.7
impurity 1 (peak 1)	2.465	1.258	0.100	2.3***	2.2 x 10^2	4.2
impurity 1 (peak 1)	3.361	2.079	0.318	3.0***	9.2 x 10^2	0.3
impurity 1 (peak 1)	4.230	2.875	0.459	3.4***	2.4 x 10^3	1.3
impurity 1 (peak 1)	5.437	3.981	0.600	3.8***	6.1 x 10^3	5.7
impurity 1 (peak 1)	6.963	5.379	0.731	4.2***	1.5 x 10^4	0.1
impurity 1 (peak 1)	10.290	8.427	0.926	4.7***	5.4 x 10^4	0.4
impurity 1 (peak 1)	14.192	12.002	1.079	5.2***	1.5 x 10^5	5.9
major component (peak 10)	19.758	17.101	1.233	5.6***	4.2 x 10^5	74.7

* Mean value of retention times of two chromatograms

** Extrapolated from regression line log k’ = 0.345 * log P_ow- 0.704 (r= 0.997, n= 6)

***Interpolated from regression line log k’ = 0.345 * log P_ow - 0.704 (r= 0.997, n= 6)

The results of the calculation method and the HPLC method are in agreement. Since the HPLC method is a more accurate method than the calculation method, the result of the HPLC method is reported as the partition coefficent (n-octanol/water), P_ow of the test substance.

Conclusions:

The logPow for the test substance was determined to 5.6 at 23 ± 0.5 °C using the HPLC method. In addition, the logPow was calculated using the Rekker method resulting in a logPow of 5.9. Both results are in good agreement.

Key value for chemical safety assessment

Log Kow (Log Pow):

5.6

at the temperature of:

23 °C

Additional information

The logPow for the test substance was determined to 5.6 at 23 ± 0.5 °C using the HPLC method. In addition, the logPow was calculated using the Rekker method resulting in a logPow of 5.9. Both results are in good agreement.