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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
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:
other: Modeling 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
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
13 670 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=4.1359 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : CN(C)c1ccc(C(O)(c3ccc(NC)cc3)c2ccc(N(C)C)cc2)cc1

CHEM :

MOL FOR: C24 H29 N3 O1

MOL WT : 375.52

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 13.356

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.5625

Fragment Correction(s):

2 Nitrogen to non-fused aromatic ring ... : -1.0450

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

1 Aliphatic Alcohol (-C-OH) ........... : -1.3179

Corrected Log Koc .................................. : 4.1359

Estimated Koc: 1.367e+004 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e. Koc value of test chemical was estimated using EPI suite KOCWIN Program (v2.00) as 13670 L/kg (log Koc= 4.1359) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical has strong sorption to soil and therefore test chemical has negligible to slow migration potential to ground water.
Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical was estimated using EPI suite KOCWIN Program (v2.00) as 13670 L/kg (log Koc= 4.1359) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical has strong sorption to soil and therefore test chemical has negligible to slow migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical was estimated using EPI suite KOCWIN Program (v2.00) as 13670 L/kg (log Koc= 4.1359) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical has strong sorption to soil and therefore test chemical has negligible to slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
13 670

Additional information

Predicted data study and experimental studies have been reviewed for adsorption endpoint of test chemical and its read across chemical and their results are summarized below.

In first study the Soil Adsorption Coefficient i.e. Koc value of test chemical was estimated using EPI suite KOCWIN Program (v2.00) as 13670 L/kg (log Koc= 4.1359) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical has strong sorption to soil and therefore test chemical has negligible to slow migration potential to ground water.

Next study was experimental study reviewed from authoritative database in this the adsorption coefficient (Koc) value was calculated using astructure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance was estimated to be 4800000 (Log Koc = 6.6812). This Koc value indicates that the test chemical has a very strong sorption to soil and sediment and therefore has negligible migration potential to ground water.

Another study was also experimental study reviewed from same source mentioned above in this the adsorption coefficient (Koc) value was calculated using astructure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance was estimated to be 10000 (Log Koc = 4.0).

By considering all the studies mentioned above Log Koc value of test chemical is expected to be in range of 4.0- 6.68 dimensionless. This range log Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

[LogKoc: 4.1359]