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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
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:
Estimated data generated using the EPI Suite model developed by the USEPA
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of test material: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine
- Molecular formula :C13H18Cl2N2
- Molecular weight :273.205 g/mol
- Smiles notation : N1(c2cc(Cl)ccc2)CCN(CC1)CCCCl
- InChl : 1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2
- Substance type:Organic
- Physical state:Solid

Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
2 169 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=3.33 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

==============================

SMILES : N1(CCCCL)CCN(c2cc(CL)ccc2)CC1

CHEM :

MOL FOR: C13 H18 CL2 N2

MOL WT : 273.21

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 8.292

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.9224

Fragment Correction(s):

1 Nitrogen to non-fused aromatic ring ... : -0.5225

5 Nitrogen to Carbon (aliphatic) (-N-C).. : -1.0637

Corrected Log Koc .................................. : 3.3363

Estimated Koc: 2169 L/kg

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated using EPI suite KOCWIN (v2.00) program as 2169 L/kg (log Koc=3.33) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated using EPI suite  KOCWIN (v2.00) program as 2169 L/kg (log Koc=3.33)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated using EPI suite  KOCWIN (v2.00) program as 2169 L/kg (log Koc=3.33) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
2 169

Additional information

Four results including different predicted data from validated models for adsorption (KOC) endpoint of target chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (Cas no. 39577-43-0) were summarized as follows:

First study from prediction by KOCWIN model (v2.00) of EPI suite which indicate the adsorption value of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated as 2169 L/kg (log Koc=3.33) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Above result is supported by ACD (Advanced Chemistry Development)/I-Lab; Algorithm Version: v5.0.0.184 using Adsorption Coefficient module (v12.1.0.50374) module; 2017 which indicate the Koc value of test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1 to 2592 (max.value log Koc=3.4) at pH range 1-14. This Koc value indicates that the test substance has moderate sorption to soil and sediment and slow migration potential to groundwater.

Result 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) indicate the adsorption coefficient i.e KOC for test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated to be 830 L/Kg. The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has low mobility in soil compartment.

Scifinder database suggest the soil adsorption coefficient i.e Koc value of test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine  was estimated to be 1-1080 (max. value Log koc-3.03) at pH range 1-10 at temperature 25 deg.C.This Koc value at all range of pH condition indicates that the substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has moderate sorption to soil and sediment,slow migration potential to groundwater.

Thus all available studies for adsorption endpoint come to conclusion that the test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (Cas no. 39577-43-0) is expected to have low mobility in soil and sediment compartment.

[LogKoc: 3.33]

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