Hydroxyacetone

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2018-10-10

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

13 Apr 2004

Deviations:

no

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

31 May 2008

Deviations:

no

GLP compliance:

no

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

< 0.3

Temp.:

25 °C

Remarks on result:

other: no pH value stated in the report

Details on results:

please refer to 'Any other information on results incl. tables'.

REFERENCE SUBSTANCE

1. Measurement Data and Calculated Values

For each reference substance, the retention time the calculated capacity factor are presented in the following table.

The values for log k and log P_OW of the reference substances are presented in the following table.

Table: Retention Times (RT) and Capacity factors Reference Substances and dead time and log k and log P_OW of Reference Substances

Compound	Retention time in min.	k	log k	log POW
Thiourea	1.492	0.0000
2 -Butanone	1.967	0.3184	-0.4970	0.30
Benzyl alcohol	2.417	0.6201	-0.2075	1.10
Acetophenone	3.058	1.0503	0.0213	1.70
Nitrobenzene	3.658	1.4525	0.1621	1.90
Benzene	5.258	2.5251	0.4023	2.10
Toluene	8.625	4.7821	0.6796	2.70

2. Correlation Results

Equation of regression: log k = 0.4954 * log P_OW - 0.7157 with a coefficient of determination r² = 0.9654

TEST SUBSTANCE

1. Measurement data

The retention time of the test substance was 1.533.

2. Calculated Values and Result

The calculated values are presented in the following table:

Table: Capacity Factor, log Capacity Factor, log P_OW Test Substance

Measurement	k	log k	log POW
Measurement 1	0.0279	-1.5539	-1.692

The log P_OW was calculated from the capacity factor as follows:

log P_OW = (log k + 0.7157) / 0.4954

The retention time of the test item was very close to the retention time of thiourea (dead time; reported log P_OW -0.92 IUCLID ECHA homepage; information delivered by the sponsor) and is therefore estimated to be in the range of around -1. The calculated log P_OW of the peak lay below the lowest log P_OW of the reference substances (2-Butanone with log P_OW 0.3).

Based on this the log P_OW of this peak is stated as < 0.3 (around -1).

The log P_OW of Hydroxyaceton is therefore stated as < 0.3 (being in the range of -1).

Conclusions:

The log POW of Hydroxyaceton is stated as < 0.3.

Executive summary:

The study was conducted according to OECD 117 resp. EU A.24, not under GLP-conditions.

The pre-test was performed using a HPLC with a C18 column. Six reference substances with different retention times and thiourea (reported log P_OW -0.92 IUCLID ECHA homepage; information delivered by the sponsor) for the determination of the dead time were used to produce a calibration curve, since retention time on hydrophobic columns and P_OW are correlated. The reference substances were chosen based on the expected log P_OW of the test substance.

One vial was filled with the reference substance mix and one vial with the test substance solution. The vials were analysed using the HPLC with the program described below. First one injection from the solvent blank methanol/water 65/35 (v/v) was made. Then test substance solution and reference mix were injected.

For each reference substance, the capacity factor k was calculated from the retention time of thiourea and the retention time of the respective reference substance.

A calibration function (log k versus log P_OW, linear fit) was determined using the literature values for P_OW of the reference substances and the retention times in the six determinations.

The chromatogram of the test substance solution showed 1 peak.

Using the correlation log K / log P_OW, the log P_OW of the test substance peak was calculate.: The retention time of the test item was very close to the retention time of thiourea (dead time) and is therefore estimated to be in the range of around -1. The calculated log P_OW of the test substance peak lay below the lowest log P_OW of the reference substances (2-Buta-none with log P_OW 0.3). Based on this the log P_OW of this peak is stated as < 0.3 (around -1).

The log P_OW of Hydroxyacetone is therefore stated as < 0.3 (being in the range of -1).

Description of key information

The key study was conducted according to OECD 117 resp. EU A.24, not under GLP-conditions.

The pre-test was performed using a HPLC with a C18 column. Six reference substances with different retention times and thiourea (reported log P_OW -0.92 IUCLID ECHA homepage; information delivered by the sponsor) for the determination of the dead time were used to produce a calibration curve, since retention time on hydrophobic columns and P_OW are correlated. The reference substances were chosen based on the expected log P_OW of the test substance.

One vial was filled with the reference substance mix and one vial with the test substance solution. The vials were analysed using the HPLC with the program described below. First one injection from the solvent blank methanol/water 65/35 (v/v) was made. Then test substance solution and reference mix were injected.

For each reference substance, the capacity factor k was calculated from the retention time of thiourea and the retention time of the respective reference substance.

A calibration function (log k versus log P_OW, linear fit) was determined using the literature values for P_OW of the reference substances and the retention times in the six determinations.

The chromatogram of the test substance solution showed 1 peak.

Using the correlation log K / log P_OW, the log P_OW of the test substance peak was calculated: The retention time of the test item was very close to the retention time of thiourea (dead time) and is therefore estimated to be in the range of around -1. The calculated log P_OW of the test substance peak lay below the lowest log P_OW of the reference substances (2-Buta-none with log P_OW 0.3). Based on this the log P_OW of this peak is stated as < 0.3 (around -1).

The log P_OW of Hydroxyacetone is therefore stated as < 0.3 (being in the range of -1).

This value is in line with the prediction via EPIWIN (-1.95).

Key value for chemical safety assessment

Log Kow (Log Pow):

0.3

at the temperature of:

25 °C

Additional information

The stated key value for CSA is applicable for risk assessment because it shows that the test substance is a hydrophilic substance.