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Environmental fate & pathways

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.
Reference:
Composition 1
Qualifier:
according to
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 1,3-Benzenedisulfonic acid, 4-[[5-(aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]azo]-6-[[4-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-
- IUPAC name: 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid
- Molecular formula: C27H24Cl2N14O12S3
- Molecular weight: 903.6766 g/mole
- Smiles : CCN1C(=O)C(=C(C(=NNC2=C(C=C(C(=C2)NC3=NC(=NC(=N3)NC4=CC(=C(C=C4)S(=O)
(=O)O)NC5=NC(=NC(=N5)N)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O)C1=O)C)C(=O)N
- Inchl: 1S/C27H24Cl2N14O12S3/c1-3-43-20(45)17(19(30)44)9(2)18(21(43)46)42-41-13-7-12(15(57(50,51)52)8-16(13)58(53,54)55)34-27-38-23(29)37-25(40-27)32-10-4-5-14(56(47,48)49)11(6-10)33-26-36-22(28)35-24(31)39-26/h4-8,46H,3H2,1-2H3,(H2,30,44)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,31,33,35,36,39)(H2,32,34,37,38,40)/b42-41+
- Substance type: Organic
- Physical state: Solid powder (red)
Radiolabelling:
not specified
Test temperature:
25oC
Analytical monitoring:
not specified
Type:
Koc
Value:
1 dimensionless
Temp.:
25 °C
Remarks on result:
other: Log Koc= 0 at pH range 0-14
Transformation products:
not specified
Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of test substance The Bioconcentration factor (BCF) for test chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 (log Koc= 0).
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of test substance 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid (CAS no. 93941 -80 -1) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 dimensionless (log Koc= 0). This log Koc value indicates that the test substance 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid has a negligible sorption to soil and therefore have rapid migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of test substance 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid (CAS no. 93941 -80 -1) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 dimensionless (log Koc= 0). This log Koc value indicates that the test substance 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid has a negligible sorption to soil and therefore have rapid migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
1
Log Koc at 20 °C:
0

Additional information

Results of predicted data of target chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-

(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid (CAS no. 93941-80-1) from three different sources by using different databases namely Bio-concentration Factor (v12.1.0.50374) module of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) module, another one was SciFinder Database of American Chemical society and last one was Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry, 2017 were obtained at different pH ranges ACD lab pH range from 1-14, Scifinder Database at pH range 1-10 and Chemspider at pH 5.5 and 7.4. The estimated Koc values from three different sources were same which is 1.0 dimensionless (Log koc = 0). This Koc value at different pH indicates that the chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid has negligible sorption to soil and sediment and therefore rapid migration potential to ground water.