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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
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 Authoritative database.
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using ACD/Adsorption Coefficient (v12.1.0.50374).This particular module provides organic carbon adsorption coefficient (Koc) values over the entire pH scale. Calculations are performed for both neutral and ionic species present at a given pH and utilize predicted values for LogP as well as pKa.Koc values characterize the tendency for a compound to accumulate in soil.
GLP compliance:
not specified
Type of method:
other: estimated
Media:
soil
Specific details on test material used for the study:
- Name( IUPAC): butane-1,2,3,4-tetracarboxylic acid- Name of test material (as cited in study report): 1,2,3,4­Butanetetracarboxylic acid, meso­-Molecular formula: C8H10O8-Molecular weight: 234.159 g/mol-Smilies notation: OC(=O)C[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O-InChI: 1S/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t3-,4+- Substance type: Organic- Physical state: white powder
Radiolabelling:
not specified
Test temperature:
25oC
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
1 dimensionless
Temp.:
25 °C
Remarks on result:
other: Log Koc=0 at pH range 4-14
Type:
Koc
Value:
>= 1.68 - <= 2.76 dimensionless
Temp.:
25 °C
Remarks on result:
other: log koc range =0.2-0.4 at pH range 0-3
Transformation products:
not specified
Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of test substance Butane-1,2,3,4-tetracarboxylic acid was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1 (log Koc= 0) at pH range 4-14 and Koc range 1.68-2.76 ( log Koc range= 0.2-0.4) at pH range 0-3
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of test substance Butane-1,2,3,4 -tetracarboxylic acid ( CAS no. 1703 -58 -8) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1 (log Koc= 0) at pH range 4-14 and Koc range 1.68-2.76 ( log Koc range= 0.2-0.4) at pH range 0-3. This log Koc value indicates that the test substance 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 test substance Butane-1,2,3,4 -tetracarboxylic acid ( CAS no. 1703 -58 -8) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1 (log Koc= 0) at pH range 4-14 and Koc range 1.68-2.76 ( log Koc range= 0.2-0.4) at pH range 0-3. These log Koc values indicate that the test substance 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:
1

Additional information

Various predicted data for target chemical Butane-1,2,3,4 -tetracarboxylic acid ( CAS no. 1703 -58 -8) were reviewed for adsorption endpoint which are summarized as below.

The Soil Adsorption Coefficient i.e Koc value of test substance Butane-1,2,3,4 -tetracarboxylic acid ( CAS no. 1703 -58 -8) was estimated using Adsorption Coefficient module (v12.1.0.50374) program ( Advanced Chemistry Development) I-lab predictive module 2017) as Koc 1 (log Koc= 0) at pH range 4-14 and Koc range 1.68-2.76 ( log Koc range= 0.2-0.4) at pH range 0-3

In another prediction study done using Sci Finder database ( American Chemical society ( ACS) 2017) the soil adsorption co-efficient i.e.,  Koc value of test chemical Butane-1,2,3,4 -tetracarboxylic acid (CAS no. 1703 -58 -8) was estimated to be 1 ( log Koc =0) at pH 4-10 and at pH range 1-3 Koc value estimated was in range 1.77-2.89 ( log Koc range = 0.2-0.4) at temperature 25 deg.cat

From Chemspider-ACD/Phy chem suite( 2017) the soil adsorption co-efficient i.e., Koc value of test substance Butane-1,2,3,4 -tetracraboxylic acid ( CAS no. 431-47-0) was estimated to be 1 ( log Koc=0) at pH 5.5 and 7.4 and temperature 25 deg.C .

By all three estimation studies ( ACD- lab, Sci Finder and Chemspider) koc value of test chemical was 1 and log koc=0 so it can be concluded that the test chemical Butane-1,2,3,4-carboxylic acid has negligible sorption to soil and sediment, and rapid migration potential to ground water.

[LogKoc: 0.0]

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