7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid

Adsorption / desorption

Link to relevant study record(s)

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.

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): 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid
- Molecular formula: C20H16ClN9O10S3
- Molecular weight: 674.0504 g/mol
- Smiles notation: S(=O)(=O)(c1c(/N=N/c2c(NC(=O)N)cc(Nc3nc(nc(n3)Cl)N)cc2)cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)O
- InChl: 1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)/b30-29+
- Substance type: Organic
- Physical state:

Radiolabelling:

not specified

Test temperature:

25 degC

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 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino] phenyl] azo]naphthalene-1,3,6-trisulphonic 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 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene- 1,3,6-trisulphonic acid (CAS no. 35642-64-9) 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 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene- 1,3,6-trisulphonic acid has a negligible sorption to soil and show rapid migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of test substance7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene- 1,3,6-trisulphonic acid (CAS no. 35642-64-9) 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 substance7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene- 1,3,6-trisulphonic acidhas a negligible sorption to soil and show rapid migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:

1

Additional information

Various predicted data for the target compound chemical 7 -[(E)-2 -{4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-2 -(carbamoylamino)phenyl}diazen-1 -yl]naphthalene-1,3,6 -trisulfonic acid(CAS No. 35642 -64-9) and supporting weight of evidence study for its functionally similar read across substance were reviewed for the adsorption end point which are summarized as below:

 

The Soil Adsorption Coefficient i.e Koc value of test substance 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene- 1,3,6-trisulphonic acid (CAS no. 35642-64-9) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 dimensionless (log Koc= 0) at pH range 0-14 respectively (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).

 

In an another prediction done by usingSciFinder database the soil adsorption co-efficient i.e.,  Koc value of test chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5- triazin- 2-yl) amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid (CAS no. 35642 -64 -9) was estimated to be 1.0 ( log Koc =0.0) at pH 1-10 at temperature 25 deg.C.

 

Additional soil adsorption coefficient i.e Koc value of test chemical 7 -[(E)-2 -{4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-2 -(carbamoylamino)phenyl}diazen-1 -yl]naphthalene-1,3,6 -trisulfonic acid (CAS No. 35642 -64 -9)was estimated using the ChemSpider Database (2017).The adsorption coefficient (Koc) value of substance 7 -[(E)-2 -{4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acidwas estimated to be 1 (Log Koc = 0) at pH 5.5 and 7.4, respectively.

 

For the read across chemical 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt (CAS no. 2611-82-7), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt. The adsorption coefficient (Koc) value was calculated using a water solubility of 80,000 mg/l and a regression derived equation. The adsorption coefficient (Koc) value of test substance 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt was estimated to be 9 (Log Koc = 0.954).

 

On the basis of above overall results for target chemical 7 -[(E)-2 -{4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-2 -(carbamoylamino)phenyl}diazen-1 -yl]naphthalene-1,3,6 -trisulfonic acid(from ACD labs,SciFinder and ChemSpider database,2017), it can be concluded that the Koc value of test substance 7 -[(E)-2 -{4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-2 -(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acidwas estimated to be 1indicating that the test chemical 7 -[(E)-2 -{4 -[(4 -amino-6 -chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acidhas a negligible sorption to soil and therefore have rapid migration potential to groundwater.

[LogKoc: 0.0]