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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 the test material: N-Hydroxyphthalimide
- IUPAC name: 2-hydroxy-1H-isoindole-1,3(2H)-dione
- Molecular formula: C8H5NO3
- Molecular Weight: 163.132 g/mol
- Substance type: Organic
- Smiles: c12c(C(=O)N(C1=O)O)cccc2
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
10 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=1 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(N(O)C(=O)c1cccc2)c12

CHEM : 1H-Isoindole-1,3(2H)-dione, 2-hydroxy-

MOL FOR: C8 H5 N1 O3

MOL WT : 163.13

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 5.715

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.5791

Fragment Correction(s):

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

Corrected Log Koc .................................. : 0.3698

Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000

Estimated Koc: 10 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 2-hydroxy-1H-isoindole-1,3(2H)-dione was estimated using EPI suite KOCWIN (v2.00) as Koc 10 L/kg (log Koc = 1) by means of MCI method at 25 deg.C.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 2-hydroxy-1H-isoindole-1,3(2H)-dione was estimated using EPI suite KOCWIN (v2.00) as Koc 10 L/kg (log Koc = 1)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-hydroxy-1H-isoindole-1,3(2H)-dione has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 2-hydroxy-1H-isoindole-1,3(2H)-dione was estimated using EPI suite KOCWIN (v2.00) as Koc 10 L/kg (log Koc = 1)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-hydroxy-1H-isoindole-1,3(2H)-dione has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
10

Additional information

Four different predicted data from validated models and experimental data from authorative database for adsorption (KOC) endpoint of test substance 2-hydroxy-1H-isoindole-1,3(2H)-dione (Cas no. 524-38-9) with relevant read across which is structurally similar to target were summarized as follows: 

 

First estimation using KOCWIN model (v2.00) of EPI suite indicated the Soil Adsorption Coefficient i.e Koc value of 2-hydroxy-1H-isoindole-1,3(2H)-dione as Koc 10 L/kg (log Koc = 1) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-hydroxy-1H-isoindole-1,3(2H)-dione has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

 

Another prediction model for target i.e Chemspider - ACD/PhysChem Suite suggest the soil adsorption coefficient i.e Koc value of test substance 2-hydroxy-1H-isoindole-1,3(2H)-dione was estimated to be 44.58 (log koc: 1.64 ) at pH 5.5 and  temp.25 deg.C this Koc value at 5.5 pH indicates that the substance 2-hydroxy-1H-isoindole-1,3(2H)-dione has negligible sorption to soil and sediment and therefore have rapid to moderate migration potential to groundwater.

Above both results are supported by another prediction database Scifinder, which indicated the soil adsorption coefficient i.e Koc value of test substance 2-hydroxy-1H-isoindole-1,3(2H)-dione was estimated to be 130-131 (Log koc: 2.11) at pH 1-4; 121 (Log koc: 2.08) at pH 5; 73.0 (Log koc:1.86) at pH 6 and 14.7 (Log koc:1.16) at temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance 2-hydroxy-1H-isoindole-1,3(2H)-dionehas negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to groundwater.

Experimental data of read across chemical Phthalimide (Cas no. 85-41-6) give assistance to all three predicted results of target. The result suggest the Koc of phthalimide is estimated as approximately 100, using an experimental log Kow of 1.15 and a regression derived equation.This estimated Koc value suggests that phthalimide should have moderate to high mobility in soil.

Thus all above available values for adsorption (log KOC) is in the range of 1 to 2.11 (L/kg or dimensionless) which concluded that the target substance 2-hydroxy-1H-isoindole-1,3(2H)-dione (Cas no. 524-38-9) is expected to have high mobility in soil and sediment compartment.

[LogKoc: 1.0]

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