α-methyl-1,3-benzodioxole-5-propionaldehyde

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

08 January 1996 to 07 February 1996

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)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

2.4

Temp.:

25 °C

Remarks on result:

other: pH not applicable

Table 1. Reference Material Results

Reference Material	log Pow	tR1	tR2	tRm	k	Log k
Thiourea	-	1.38	1.40	1.39	-	-
Aniline	0.9	2.13	2.15	2.14	0.538	-0.269
Acetophenone	1.7	2.55	2.59	2.57	0.846	-0.073
Benzophenone	3.2	4.71	4.72	4.71	2.386	0.378
Naphthalene	3.6	5.67	5.66	5.67	3.070	0.487
1,2,4-trichlorobenzene	4.2	9.09	9.07	9.08	5.520	0.742
n-butylbenzene	4.6	11.57	11.56	11.57	7.308	0.864
Triphenylamine	5.7	20.26	20.26	20.26	13.555	1.132

tR1, tR2, tRm = retention times (1st calibration, 2nd calibration, average)

Test material results

tR1 = 3.319

tR2 = 3.343

tRm = 3.331

k = 1.393

log k = 0.144

Log Pow = 2.4

Conclusions:

Under the conditions of this study, the n-octanol/water partition coefficient (log Pow) was calculated to be 2.4 at 25 °C.

Executive summary:

The n-octanol/water partition coefficient (log Pow) of the test material was determined in accordance with the standardised guidelines OECD 117 and EU method A.8 under GLP conditions using the HPLC method.

Reverse phase HPLC on octadecyl-modified stationary silica was used. From relationships between the measured retention times and the known octanol/water partition coefficients of a number of reference materials, the partition coefficient of the test material was calculated. Seven substances were chosen, having log Pow values ranging from 0.9 to 5.7; thiourea was used to determine the "dead time" (t0).

The test material was prepared at a concentration of 50 mg/L in the mobile phase (acetonitrile/water 60:40 v:v). Retention times (tR) were measured, averaged and the decimal logarithms of the capacity factors (k) calculated. The linear regression parameters were calculated from the data obtained with the standard solutions and log Pow of the test material was determined from its measured capacity factor.

Under the conditions of this study, the n-octanol/water partition coefficient (log Pow) was calculated to be 2.4 at 25 °C.

Description of key information

The n-octanol/water partition coefficient (log Pow) was calculated to be 2.4.

Key value for chemical safety assessment

Log Kow (Log Pow):

2.4

at the temperature of:

25 °C

Additional information

The n-octanol/water partition coefficient (log Pow) of the test material was determined in accordance with the standardised guidelines OECD 117 and EU method A.8 under GLP conditions using the HPLC method. The study was assigned a reliability score of 1 in accordance with the criteria for assessing data quality set forth by Klimisch et al. (1997).

Reverse phase HPLC on octadecyl-modified stationary silica was used. From relationships between the measured retention times and the known octanol/water partition coefficients of a number of reference materials, the partition coefficient of the test material was calculated. Seven substances were chosen, having log Pow values ranging from 0.9 to 5.7; thiourea was used to determine the "dead time" (t0).

The test material was prepared at a concentration of 50 mg/L in the mobile phase (acetonitrile/water 60:40 v:v). Retention times (tR) were measured, averaged and the decimal logarithms of the capacity factors (k) calculated. The linear regression parameters were calculated from the data obtained with the standard solutions and log Pow of the test material was determined from its measured capacity factor.

Under the conditions of this study, the n-octanol/water partition coefficient (log Pow) was calculated to be 2.4 at 25 °C.