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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 computational model developed by 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
Specific details on test material used for the study:
- Name of the test chemical: 1,4-diamino-2,3-dichloroanthraquinone
- Molecular formula: C14H8Cl2N2O2
- Molecular weight: 307.135 g/mol
- Smiles Notation: c1cc2c(cc1)C(=O)c1c(c(c(c(c1N)Cl)Cl)N)C2=O
- InChI: 1S/C14H8Cl2N2O2/c15-9-10(16)12(18)8-7(11(9)17)13(19)5-3-1-2-4-6(5)14(8)20/h1-4H,17-18H2
- Substance Type: Organic
- Physical State: Solid crystal powder
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
3 312 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 3.5201 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : c3cc2c(cc3)C(=O)c1c(c(c(c(c1N)CL)CL)N)C2(=O)

CHEM  :

MOL FOR: C14 H8 CL2 N2 O2

MOL WT : 307.14

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 9.447

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.5247

Fragment Correction(s):

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

2  Ketone (-C-CO-C-) ................... : -2.2581

*  Quinone (diketone) ring ............... : 1.2986

Corrected Log Koc .................................. : 3.5201

 

Estimated Koc: 3312 L/kg  <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e. Koc value of test chemical 1,4-diamino-2,3-dichloroanthraquinone (CAS No. 81-42-5) was estimated using EPI suite KOCWIN Program (v2.00) as 3312 L/kg (log Koc= 3.5201) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 1,4-diamino-2,3-dichloroanthraquinone has strong sorption to soil and therefore have negligible to slow migration potential to ground water.
Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 1,4-diamino-2,3-dichloroanthraquinone (CAS No. 81-42-5) was estimated using EPI suite KOCWIN Program (v2.00) as 3312 L/kg (log Koc= 3.5201) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 1,4-diamino-2,3-dichloroanthraquinone has strong sorption to soil and therefore have negligible to slow migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical 1,4-diamino-2,3-dichloroanthraquinone (CAS No. 81-42-5) was estimated using EPI suite KOCWIN Program (v2.00) as 3312 L/kg (log Koc= 3.5201) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 1,4-diamino-2,3-dichloroanthraquinone has strong sorption to soil and therefore have negligible to slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
3 312

Additional information

Predicted data for target chemical 1,4-diamino-2,3-dichloroanthraquinone (CAS No. 81-42-5) and supporting weight of evidence studies for its read across chemicals were reviewed for adsorption endpoint and their results are summarized below.

 

In a prediction done by using EPI suite (Estimation Program Interface, 2017) KOCWIN Program (v2.00) the Soil Adsorption Coefficient i.e. Koc value of test chemical 1,4-diamino-2,3-dichloroanthraquinone (CAS No. 81-42-5) estimated was 3312 L/kg (log Koc= 3.5201) by means of MCI method at 25 deg. C.

 

Another prediction done by using Adsorption Coefficient module (v12.1.0.50374) program of Advanced Chemistry Development/I-lab predictive module the Soil Adsorption Coefficient i.e Koc value of test substance1,4-diamino-2,3-dichloroanthraquinone (CAS no.81-42-5) was estimated to be Koc 27255 dimensionless (log Koc= 4.4354).

 

Next prediction done by using Sci Finder database of American Chemical Society (ACS, 2017) the soil adsorption co-efficient i.e., Koc value of test chemical1,4-diamino-2,3-dichloroanthraquinone (CAS no. 81-42-5) was estimated to be 13300 dimensionless ( log Koc = 4.1238) at pH 1-10 at temperature 25 deg.C. This Koc value at entire range of pH condition indicates that the substance1,4-diamino-2,3-dichloroanthraquinone has strong sorption to soil and sediment.

 

Last prediction done by using Chemspider-ACD/Phy chem suite of Royal Society of Chemistry, 2017 the soil adsorption co-efficient i.e., Koc value of test substance 1,4-diamino-2,3-dichloroanthraquinone (CAS no. 81-42-5) was estimated to be 7629.95 dimensionless (log Koc= 3.8825) at pH 5.5 and 7.4 and temperature 25 deg.C This Koc value at different pH indicates that the chemical 1,4-diamino-2,3-dichloroanthraquinone has strong sorption to soil and sediments.

 

In a supporting weight of evidence study from Hazardous Substance Data Bank ( HSDB, 2017) the Koc value for read across chemical 1,4,5,8-tetraamino-9,10-dihydroanthracene-9,10-dione (CAS no.2475-45-8) was estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value was 3200 dimensionless and log Koc is 3.5051 this log Koc value suggests that 1,4,5,8-tetraamino-9,10-dihydroanthracene-9,10-dione is expected to have strong sorption to soil and sediment.

 

In another supporting weight of evidence study from same source as mentioned above ( HSDB, 2017) the Koc value for read across chemical 1-amino-2,4-dibromo-9,10-anthraquinone (CAS no.81-49-2) was estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value was 6600 dimensionless and log Koc is 3.8194 this log Koc value suggests that 1-amino-2,4-dibromo-9,10-anthraquinone is expected to have strong sorption to soil and sediment.

 

On the basis of above results for target chemical 1,4-diamino-2,3-dichloroanthraquinone (CAS no. 81-42-5) (from EPI suite, ACD lab, Sci Finder, and Chemspider 2017), and for its read across chemical ( From HSDB, 2017) it can be concluded that the Koc value of test substance 1,4-diamino-2,3-dichloroanthraquinone ranges from 3312 to 27255 dimensionless and log koc ranges from 3.5201 to 4.4354 indicating that the test chemical 1,4-diamino-2,3-dichloroanthraquinone has strong sorption to soil and sediment and therefore have negligible to slow migration potential to groundwater.

[LogKoc: 3.5201]