Reaction mass of (2E)-Tridec-2-enenitrile and (2Z)-Tridec-2-enenitrile and (3E)-Tridec-3-enenitrile and (3Z)-Tridec-3-enenitrile

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

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

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

> 6

Temp.:

35 °C

Remarks on result:

other: for the two major isomeres

Type:

log Pow

Partition coefficient:

5.9

Temp.:

35 °C

Remarks on result:

other: for one of the minor isomers

Type:

log Pow

Partition coefficient:

6

Temp.:

35 °C

Remarks on result:

other: for one of the minor isomers

Details on results:

Retention times tR were measured and averaged and the decimal logarithms of the capacity factors k were calculated. The linear regression parameters of the relationship log Pow = f(log k) were also calculated from the data obtained with the calibration mixture and, therewith, log Pow of the test substance was determined from its measured capacity factor.

 

Reference substances	log Pow	tR1	tR2	tRm	k	Log k
Thiourea		1.80	1.80	1.80
Anilin	0.9	2.64	2.64	2.64	0.467	-0.331
Methyl benzoate	2.1	3.63	3.63	3.63	1.016	0.007
Benzophenone	3.2	5.07	5.08	5.08	1.819	0.260
Naphthalene	3.6	5.93	5.93	5.93	2.295	0.361
1,2,4-Trichlorobenzene	4.2	9.08	9.07	9.08	4.040	0.606
n-Butylbenzene	4.6	11.2	11.19	11.19	5.217	0.717
Triphenylamine	5.7	18.30	18.29	18.30	9.162	0.962
Test item isomere (1)	5.9	21.197	21.099	21.148	10.746	1.031
Test item isomere (2)	6.0	23.371	23.275	23.323	11.954	1.077
Test item isomere (3)	6.2	25.532	25.430	25.481	13.152	1.119
Test item isomere (4)	6.4	27.743	27.643	27.693	14.381	1.158

 

Linear regression parameters : Log Pow = a * log k + b

 

Correlation coefficient:

r2 = 0.99434

Slope: a =3.6248

Y-axis intercept: b = 2.13405

 

 

The value found for the partition coefficients n-octanol/water for the four isomerse are: 5.9; 6.0; 6.2; 6.3. The last two values are above the validity range of the method (0 to 6). Hence, the result will be expressed:

 

log Pow = 5.9 and 6.0 for the two minor isomers

 

log Pow > 6.0 for the two major isomers.

 

The determination was performed at 35 °C (temperature of the column), but the value obtained above can be considered to represent the value at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances log Pow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.

 

Conclusions:

The partition coefficient log Pow of the test item was determined to be log Pow = 5.9 and 6.0 for the two minor isomers and log Pow > 6.0 for the two major isomers.

Executive summary:

A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method. A solution of the test substance was prepared in the mobile phase (93.7 mg in 20 mL). After equilibration of the HPLC system, the calibration mixture was injected first, followed by the test chemical solution twice, and the calibration mixture again. Retention times tR were measured and averaged and the decimal logarithms of the capacity factors k were calculated. The linear regression parameters of the relationship log Pow = f(log k) were also calculated from the data obtained with the calibration mixture and, therewith, log Pow of the test substance was determined from its measured capacity factor. The value found for the partition coefficients n-octanol/water for the four isomers are: 5.9; 6.0; 6.2; 6.3. The last two values are above the validity range of the method (0 to 6). Hence, the partition coefficient log Pow of the test item was determined to be log Pow = 5.9 and 6.0 for the two minor isomers and log Pow > 6.0 for the two major isomers. The determination was performed at 35 °C, but the values obtained can be considered to represent the values at ambient temperature. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.

Description of key information

The partition coefficient log Pow of the test item was determined to be log Pow = 5.9 and 6.0 for the two minor isomers and log Pow  > 6.0 for the two major isomers.

Key value for chemical safety assessment

Log Kow (Log Pow):

6

at the temperature of:

35 °C

Additional information

A study was conducted in accordance with OECD TG 117 to determine the partition coefficient of the test substance using the HPLC method. The value found for the partition coefficients n-octanol/water for the four isomers are: 5.9; 6.0; 6.2; 6.3. The last two values are above the validity range of the method (0 to 6). Hence, the partition coefficient log Pow of the test item was determined to be log Pow = 5.9 and 6.0 for the two minor isomers and log Pow > 6.0 for the two major isomers. The result is valid for both isomeric compositions (see IUCLID section 1.2) as they only differ in the concentration of each isomer. All 4 isomers were detected and a logPow of each isomer was determined.