N-cyclohexylcyclohexanamine 2-[1-[[[(1R)-1-[3-[(1E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl]methyl]cyclopropyl]acetate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study conducted according to OECD and EU method in accordance with GLP.

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))

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))

Deviations:

no

GLP compliance:

yes

Type of method:

HPLC estimation method

Media:

soil/sewage sludge

Details on study design: HPLC method:

Instrument Acquity UPLC system (Waters, Milford, MA, USA)
Detector Acquity UPLC TUV detector (Waters)
Acquity TQD mass spectrometer (Waters)
Column Acquity UPLC HSS Cyano, 100 mm  2.1 mm i.d.,
dp = 1.8 µm (Waters)
Column temperature 35°C  1°C
Mobile phase A – 55/45 (v/v) methanol/water
B – methanol
Gradient
Time [minutes] %A %B

0 100 0
10 100 0
10.1 0 100
15 0 100
15.1 100 0
18 100 0


Flow 0.4 ml/min
Injection volume 5 µl
UV detection 210 nm
MS-detection
Ionisation source ESI+
Acquisition m/z 182.2

Key result

Type:

log Koc

Value:

> 5.63 dimensionless

Details on results (HPLC method):

The anionic part of Montelukast dicyclohexylamine could be analysed using UV detection, while the cationic part necessitated MS detection. An Acetanilide solution was used to determine the difference in retention time between the UV and MS detection.

In the chromatograms of the test substance solution, two peaks were observed. The peak at a retention time of 11.6 minutes observed using UV detection at 210 nm was assumed to derive from the anionic part of the test substance. The peak at a retention time of 13.9 minutes observed using MS detection in the positive electrospray mode at m/z 182.2 was assumed to derive from the cationic part of the test substance.

Under the same analytical conditions, the retention time of 4,4’-DDT (log Koc = 5.63) was 8.1 minutes. Hence, it was concluded that the log Koc of both the cationic and anionic part of the test substance was > 5.63 (Koc > 4.27 x 10ee5).

Validity criteria fulfilled:

yes

Conclusions:

The log Koc of both the cationic and anionic part of the test substance was > 5.63 with the Koc > 4.27 x 10ee5.

Description of key information

One key study was completed for the substance following OECD Guideline for the Testing of Chemicals no. 121: "Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC)” and European Community (EC), EC no. 440/2008, Part C: Methods for the Determination of Ecotoxicity, Guideline C.19: “Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC)”.

Key value for chemical safety assessment

Koc at 20 °C:

427 000

Additional information

The anionic part of Montelukast dicyclohexylamine could be analysed using UV detection, while the cationic part necessitated MS detection. An Acetanilide solution was used to determine the difference in retention time between the UV and MS detection.

 

In the chromatograms of the test substance solution, two peaks were observed. The peak at a retention time of 11.6 minutes observed using UV detection at 210 nm was assumed to derive from the anionic part of the test substance. The peak at a retention time of 13.9 minutes observed using MS detection in the positive electrospray mode at m/z 182.2 was assumed to derive from the cationic part of the test substance.

 

Under the same analytical conditions, the retention time of 4,4’-DDT (log K_oc= 5.63) was 8.1 minutes. Hence, it was concluded that the log K_ocof both the cationic and anionic part of the test substance was > 5.63 (K_oc> 4.27 x 10⁵).

 

[LogKoc: 5.63]