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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 computational model developed by USEPA
Qualifier:
no guideline available
Principles of method if other than guideline:
Prediction was done using KOCWIN Program (v2.00) model
GLP compliance:
no
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of test material: C.I. Solvent Yellow 14
- Molecular formula: C16 H12 N2 O
- Molecular weight: 248.284 g/mol
- Smiles notation: c12c(\N=N\c3ccccc3)c(ccc1cccc2)O
- InChl: 1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Sample No.:
#1
Type:
Koc
Value:
53 250 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=4.726 (Estimated via MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : Oc(ccc(c1ccc2)c2)c1N=Nc(cccc3)c3

CHEM : 2-Naphthalenol, 1-(phenylazo)-

MOL FOR: C16 H12 N2 O1

MOL WT : 248.29

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 9.343

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.4705

Fragment Correction(s):

1 Azo (-N=N-) ......................... : -0.6475

1 Aromatic Hydroxy (aromatic-OH) ....... : -0.0966

Corrected Log Koc .................................. : 4.7263

Estimated Koc: 5.325e+004 L/kg

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 1-phenylazo-2-naphthol was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 53250 L/kg(log Koc=4.726) by means of MCI method at 25 deg.C.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 1-phenylazo-2-naphthol  was estimated using EPI suite  KOCWIN Program (v2.00) program and the value was reported as Koc 53250 L/kg (log Koc=4.726)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-phenylazo-2-naphthol has a very strong sorption to soil and  sediment and show negligible migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 1-phenylazo-2-naphthol  was estimated using EPI suite  KOCWIN Program (v2.00) program and the value was reported as Koc 53250 L/kg (log Koc=4.726)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-phenylazo-2-naphthol has a very strong sorption to soil and  sediment and show negligible migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
53 250

Additional information

Predicted and experimental data of adsorption endpoint for the target chemical 1-phenylazo-2-naphthol (CAS No. 842-07-9) and its read across chemical were reviewed to summarize as follows:  

 

The Soil Adsorption Coefficient i.e Koc value of 1-phenylazo-2-naphthol  was estimated using EPI suite  KOCWIN Program (v2.00) program and the value was reported as Koc 53250 L/kg (log Koc=4.726)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-phenylazo-2-naphthol has a very strong sorption to soil and sediment and show negligible migration potential to groundwater.

 

Whereas Chemspider - ACD/PhysChem Suite prediction model indicates that the soil adsorption coefficient i.e Koc value of test substance 1-phenylazo-2-naphthol was estimated to be 6358.49  i.e Log Koc= 3.8033 at pH 5.5 and 6358.48  i.e Log Koc=3.8034 at pH 7.4.This Koc value indicates that the substance 1-phenylazo-2-naphthol has a strong sorption to soil and sediment and show negligible to slow migration potential to groundwater.

 

Information for the read across chemical Oil pink (CAS No. 1229-55-6) From HSDB authorative database (2017) indicates the adsorption coefficient (Koc) of substance Oil pink i.e 1-[(2-methoxyphenyl)azo]-2-naphthol as 290000 using a measured log Kow of 7.5 and regression derived equation. This Koc value indicates that oil pink will be immobile in soil.

 

Information for another read across substance 1 -[(2,5 -dimethoxyphenyl)diazenyl]-2-naphthol (CAS No. 6358 -53 -8) from same data source i.e HSDB indicate that using a structure estimation method based on molecular connectivity indices, the Koc of 1 -[(2,5 -dimethoxyphenyl)diazenyl]-2-naphthol can be estimated to be 23000. This Koc value indicates that the substance 1 -[(2,5 -dimethoxyphenyl)diazenyl]-2 -naphthol has strong sorption to soil and sediment and show negligible to slow migration potential to ground water.

Thus based on the above all studies it is concluded that the test substance 1-phenylazo-2-naphthol (CAS No. 842-07-9) has very strong sorption to soil and sediment.

[LogKoc: 4.726]