Registration Dossier
Registration Dossier
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EC number: 216-938-0 | CAS number: 1703-58-8
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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.
Reference
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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