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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:
Data is from predictive model developed by US EPA.
Qualifier:
no guideline available
Principles of method if other than guideline:
Estimation of adsorption coefficient (Koc) by using KOCWIN Program (v2.00) of EPI Suite.
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:
55.39 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc = 1.7434 (Estimated via MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : Nc(c(cc(N)c1)CL)c1

CHEM : 1,4-Benzenediamine, 2-chloro-

MOL FOR: C6 H7 CL1 N2

MOL WT : 142.59

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 4.198

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.7884

Fragment Correction(s):

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

Corrected Log Koc .................................. : 1.7434

Estimated Koc: 55.39 L/kg

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient (Koc) of 2-chloro-p-phenylenediamine was estimated using the EPI suite KOCWIN Program (v2.00). The Soil Adsorption Coefficient (Koc) of 2-chloro-p-phenylenediamine was estimated as 55.39 L/kg (log Koc = 1.7434) by means of MCI method. The results indicate that the chemical 2-chloro-p-phenylenediamine (CAS No.615-66-7) is likely to to show low tendency of sorption to soil and sediment and show moderate migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient (Koc) of 2-chloro-p-phenylenediamine was estimated using the EPI suite KOCWIN Program (v2.00). The Soil Adsorption Coefficient (Koc) of 2-chloro-p-phenylenediamine was estimated as 55.39 L/kg (log Koc = 1.7434) by means of MCI method. The results indicate that the chemical 2-chloro-p-phenylenediamine (CAS No.615-66-7) is likely to to show low tendency of sorption to soil and sediment and show moderate migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient (Koc) of 2-chloro-p-phenylenediamine was estimated using the EPI suite KOCWIN Program (v2.00). The Soil Adsorption Coefficient (Koc) of 2-chloro-p-phenylenediamine was estimated as 55.39 L/kg (log Koc = 1.7434) by means of MCI method. The results indicate that the chemical 2-chloro-p-phenylenediamine (CAS No.615-66-7) is likely to to show low tendency of sorption to soil and sediment and show moderate migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
55.39

Additional information

Adsorption/ Desorption

Various adsorption studies for the target substance 2-chloro-p-phenylenediamine (CAS No.615-66-7) and for its read across substances 3-chloroaniline (CAS No.- 108-42-9) and 3,4-dichloroaniline (CAS No.- 95-76-1) by considering its structure-activity relationships, were summarized as follows:

 

The Soil Adsorption Coefficient (Koc) of 2-chloro-p-phenylenediamine was estimated using the EPI suite KOCWIN Program (v2.00). The Soil Adsorption Coefficient (Koc) of 2-chloro-p-phenylenediamine was estimated as 55.39 L/kg (log Koc = 1.7434) by means of MCI method. The results indicate that the chemical 2-chloro-p-phenylenediamine (CAS No.615-66-7) is likely to to show low tendency of sorption to soil and sediment and show moderate migration potential to groundwater.

 

Another Predicted data for soil adsorption coefficient of 2-chloro-p-phenylenediamine (CAS No.615-66-7) is generated using the ACD/Labs Percepta Platform - PhysChem Module. The soil adsorption coefficient i.e Koc of test substance 2-chloro-p-phenylenediamine was estimated to be 77.11 (Log Koc = 1.88) and 94.22 (Log Koc = 1.94) at pH 5.5 and 7.4 and at temperature 25 deg C. The results indicate that the chemical 2-chloro-p-phenylenediamine (CAS No.615-66-7) is likely to show low tendency of sorption to soil and sediment and show moderate migration potential to groundwater.

 

Based on the study from an authoritative database [HSDB(Hazardous Substances Data Bank) (2017)], an estimated adsorption coefficient (Koc) value of 250, determined from a log Kow of 1.88 and a regression-derived equation, indicates that 3-chloroaniline (CAS No.- 108-42-9) is expected to have moderate mobility in soil.

 

Moreover, based on the study from a same authoritative database [HSDB(Hazardous Substances Data Bank) (2017)], a Koc value of 193 (log Koc= 2.29) was measured during a batch adsorption test with a silt loam soil. According to a classification scheme, this Koc value suggests that 3,4-dichloroaniline (CAS No.- 95-76-1) is expected to have moderate mobility in soil.

 

Thus based on the above studies for target substance 2-chloro-p-phenylenediamine and the read across substance and by applying weight of evidence approach, it can be concluded that the chemical 2-chloro-p-phenylenediamine (CAS No.615-66-7) is likely to show low to moderate tendency of sorption to soil and sediment.

[LogKoc: 1.7434]