2-octadecyl-1H-thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione

Adsorption / desorption

Link to relevant study record(s)

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:

other: data from modelling databases

Qualifier:

equivalent or similar to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

KOCWIN v2.00

GLP compliance:

not specified

Type of method:

other: estimated data

Media:

soil

Radiolabelling:

not specified

Analytical monitoring:

not specified

Details on sampling:

estimated data

Details on matrix:

estimated data

Details on test conditions:

estimated data

Computational methods:

estimated data

Type:

Koc

Value:

28 100 000

Temp.:

25 °C

Remarks on result:

other: Koc Estimate from MCI

Details on results (HPLC method):

estimated data

Adsorption and desorption constants:

estimated data

KOCWIN v2.00 Results

Koc Estimate from MCI:

First Order Molecular Connectivity Index = 19.703

Non-Corrected Log Koc (0.5213 MCI + 0.60) = 10.8708

Fragment Correction(s):

1 Nitrogen to Carbon (aliphatic) (-N-C) = -0.2127

2 Misc (C=O) Group (aliphatic attach)= -3.2093

Corrected Log Koc = 7.4487

Estimated Koc = 2.81e+007 L/kg

Validity criteria fulfilled:

not specified

Conclusions:

The estimated koc value for 2-Octadecyl-1H-thioxantheno(2,1,9-def) isoquinoline-1,3(2H)-dione using the MCI method was 2.81 x 107 L/kg

Executive summary:

The adsorption capacity of the test chemical in soil was estimated using KOCWIN Program (v2.00) from EPISuite version 4.1. The koc was estimated using MCI method.

KOCWIN v2.00 Results

Koc Estimate from MCI:

First Order Molecular Connectivity Indices: 19.703

Non-Corrected Log Koc (0.5213 MCI + 0.60): 10.8708

Fragment Correction(s):

1 Nitrogen to Carbon (aliphatic) (-N-C): -0.2127

2 Misc (C=O) Group (aliphatic attach): -3.2093

Corrected Log Koc: 7.4487

Estimated Koc: 2.81e+007 L/kg

The estimated koc value for2-Octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione using MCI methodwas 2.81 x 10⁷L/kg

The test chemical has a corrected log Koc of 7.4487. Based on the classification criterion for PBT,2-Octadecyl-1H-thioxantheno(2,1,9-def)

isoquinoline-1,3(2H)-dionehas very strong sorption to soil and sediment, negligible migration potential to ground water.

Description of key information

The estimated koc value for 2-Octadecyl-1H-thioxantheno(2,1,9-def) isoquinoline-1,3(2H)-dione using the MCI method  was 28100000 L/kg 

Key value for chemical safety assessment

Koc at 20 °C:

28 100 000

Additional information

The adsorption capacity of the test chemical in soil was estimated using KOCWIN Program (v2.00) from EPISuite version 4.1. The koc was estimated using MCI method.The test chemical has a corrected log Koc of 7.4487. Based on the classification criterion for PBT, 2-Octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione has very strong sorption to soil and sediment, negligible migration potential to ground water.

In another study, theadsorption coefficient of the 2- Octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3 (2H)-dione was estimated using ACDLabs Physchem Module.

The estimated koc values for the test chemical at pH = 5.5 is 10000000.00 and at pH = 7.4 is 10000000.00

 

Therefore, on the basis of available information for the target chemical, and applying the weight of evidence approach, the test chemical 2-Octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)dione was considered to have very strong sorption to soil and sediment, negligible migration potential to ground water.

[LogKoc: 7.4487]