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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from Authoritative database.
Qualifier:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using ACD/Adsorption Coefficient (v12.1.0.50374).This particular module provides organic carbon adsorption coefficient (Koc) values over the entire pH scale. Calculations are performed for both neutral and ionic species present at a given pH and utilize predicted values for LogP as well as pKa.Koc values characterize the tendency for a compound to accumulate in soil.
GLP compliance:
not specified
Type of method:
other: estimated
Media:
soil
Specific details on test material used for the study:
- Name of test material: 4-chloro-1-methylpiperidinium chloride
- IUPAC name: 4-chloro-1-methylpiperidin-1-ium chloride
- Molecular formula: C6H13Cl2N
- Molecular weight: 170.0817 g/mole
- Smiles : CN1CCC(CC1)Cl.Cl
- Inchl: 1S/C6H12ClN.ClH/c1-8-4-2-6(7)3-5-8;/h6H,2-5H2,1H3;1H
- Substance type: Organic
- Physical state: Solid crystal powder (White - Slightly pale yellow)
Radiolabelling:
not specified
Test temperature:
25oC
Analytical monitoring:
not specified
Type:
Koc
Value:
1 dimensionless
Temp.:
25 °C
Remarks on result:
other: Log Koc range=0 at pH range 0-5
Type:
Koc
Value:
>= 1.54 - <= 104 dimensionless
Temp.:
25 °C
Remarks on result:
other: log Koc = 0.18-2.01at pH range 6-9
Type:
Koc
Value:
112 dimensionless
Temp.:
25 °C
Remarks on result:
other: log koc= 2.04 at pH range 10-14
Transformation products:
not specified
Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of test substance 4-chloro-1-methylpiperidinium chloride was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc range 1.54-104 dimensionless (log Koc=0.18-2.01) at pH range 6-9.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of test substance 4-chloro-1-methylpiperidinium chloride was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc range 1.54 -104 dimensionless (log Koc=0.18-2.01) at pH range 6-9 this log koc value range indiactes that the test chemical 4-chloro-1-methylpiperidinium chloride has negligible to low sorption to soil and sediments and therefore have rapid migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 4-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) was estimated using EPI suite KOCWIN Program (v2.00) as 86.32 L/kg(log Koc= 1.9361)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4-chloro-1-methylpiperidinium chloride has low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
86.32

Additional information

Different studies have been conducted to predict the adsorption coefficient of target chemical4-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) and their results are summarized.

First study was conducted to estimate Soil Adsorption Coefficient i.e Koc value of 4-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) by using EPI suite (Estimation Program Interface, 2017) KOCWIN Program (v2.00) as 86.32 L/kg (log Koc= 1.9361) by means of MCI method at 25 deg.C.

Another study was conducted to estimate Soil Adsorption Coefficient i.e Koc value of test substance 4-chloro-1-methylpiperidinium chloride using Adsorption Coefficient module (v12.1.0.50374) program of of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). The estimated Koc value was in range of 1.54-104 dimensionless (log Koc=0.18-2.01) at pH range 6-9 this log koc value range indicates that the test chemical 4-chloro-1-methylpiperidinium chloride has negligible to low sorption to soil and sediments and therefore have rapid migration potential to ground water.

 

Last prediction was done from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the adsorption coefficient i.e KOC for test substance 4-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) was estimated to be 73.8 L/kg (log Koc = 1.86) .The predicted Koc result based on the 5 OECD principles.

By compiling all the results of above mentioned studies for target chemical 4-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) all Koc value falls in range of 1.54-104 (log Koc range = 0.18-2.01) which indicates that the target chemical 4-chloro-1-methylpiperidinium chloride has negligible to low sorption to soil and sediments and therefore have rapid migration potential to ground water.

[LogKoc: 1.9361]