Hexane-1,3,6-tricarbonitrile

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2022.2-23-2022.5.16

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC estimation method

Radiolabelling:

no

Test temperature:

30 °C

Details on study design: HPLC method:

EQUIPMENT
-HPLC system: Agilent 1260 HPLC with binary pump, autosampler, diode array detector and column oven.
-Pre-column: C18 (3x4 mm; Phenomenex)
-Column: Nucleodur CN-RP (125 x 3.0 mm, 3.0 μm, Macherey-Nagel)

MOBILE PHASES
Methanol/Water (55/45, v/v), pH 7

DETERMINATION OF DEAD TIME
The dead time (Td) was measured by using the unretained
compound sodium nitrate, which was included in the used
reference mix.

REFERENCE SUBSTANCES
Sodium Nitrate (Dead-time-marker) approx. 3.4 min @ 239 nm
Acetanilide: approx. 4.3 min @ 239 nm
Aniline: approx. 4.5 min @ 277 nm
Naphthalene: approx. 7.0 min @ 277 nm
Phenanthrene: approx. 12.0 min @ 277 nm
Diclofop-methyl: approx. 15.5 min @ 239 nm
DDT: approx. 51.7 min @ 239 nm
Test Item: approx. 4.2 min @ 277 nm


EVALUATION
- Calculation of capacity factors k': k' =(Tr-Td)/Td- Ca

- Determination of the log Koc value:log k' =m*lgKoc+b

Details on test conditions:

-Determination of Dead Time (Td)
The dead time (Td) was measured by using the unretained compound sodium nitrate, which was included in the used reference mix.

-Performance of calibration
At least 6 reference compounds with known log KOC were used by injection of a reference mix.
A calibration curve was calculated and used for the evaluation of the log KOC of the test item.

-Sample Measurement
The retention time of the test item was determined twice.

-Repeatability
Two measurements (made under identical conditions and using thesame set of reference items) were performed.

Sample No.:

#1

Type:

log Koc

Value:

1.35

pH:

7

Temp.:

30 °C

Details on results (HPLC method):

- Retention times of reference substances used for calibration:
Sodium Nitrate (Dead-time-marker) approx. 3.4 min @ 239 nm
Acetanilide: approx. 4.3 min @ 239 nm
Aniline: approx. 4.5 min @ 277 nm
Naphthalene: approx. 7.0 min @ 277 nm
Phenanthrene: approx. 12.0 min @ 277 nm
Diclofop-methyl: approx. 15.5 min @ 239 nm
DDT: approx. 51.7 min @ 239 nm

- Details of fitted regression line (log k' vs. log Koc):
y = 0.413x - 1.209
- Graph of regression line attached
- Average retention data for test substance:
Test Item: approx. 4.2 min @ 277 nm

Conclusions:

The obtained results are listed below:
pH value: 7
Mean retention time of two runs[min]: 4.18
Log KOC: 1.35

The measurement of the test item results in a clearly distinguishable peak.
The two measurements made under identical conditions and using the same set of reference items fall within a range of ± 0.25 log units. The equirements of OECD guideline 121 concerning the quality criteria are fulfilled.

Executive summary:

Analytical Procedure
The analysis was performed on an analytical column packed with a solid phase containing cyanopropyl chains
chemically bound onto silica. A mixture of methanol and water was used as the mobile phase. The column
temperature was set to 30 °C.

Conclusion

pH value: 7 
Mean Log KOC of two injections: 1.35

The measurement of the test item results in a clearly distinguishable peak.
The two measurements made under identical conditions and using the same set of reference items fall within
a range of ± 0.25 log units. The requirements of OECD guideline 121 concerning the quality criteria are fulfilled.

Key value for chemical safety assessment

Koc at 20 °C:

22.39