Registration Dossier

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
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:
Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of test material (IUPAC name): 2-Hydroxypyridine 1-oxide
- Molecular formula: C5H5NO2
- Molecular weight: 111.1 g/mol
- Smiles notation: n1(c(O)cccc1)=O
- InChl: 1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
150.8 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 2.1785 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : n1(=O)c(O)cccc1

CHEM :

MOL FOR: C5 H5 N1 O2

MOL WT : 111.10

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 3.805

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.5831

Fragment Correction(s):

1 Pyridine ring ......................... : -0.3080

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

Corrected Log Koc .................................. : 2.1785

Estimated Koc: 150.8 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of 2-Hydroxypyridine 1-oxide was estimated to be 150.8 L/kg (log Koc = 2.1785) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-Hydroxypyridine 1-oxide has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
Executive summary:

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 2-Hydroxypyridine 1-oxide (CAS No. 13161 -30 -3). The soil adsorption coefficient i.e Koc value of 2-Hydroxypyridine 1-oxide was estimated to be 150.8 L/kg (log Koc = 2.1785)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-Hydroxypyridine 1-oxide has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Description of key information

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 2-Hydroxypyridine 1-oxide (CAS No. 13161 -30 -3). The soil adsorption coefficient i.e Koc value of 2-Hydroxypyridine 1-oxide was estimated to be 150.8 L/kg (log Koc= 2.1785)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-Hydroxypyridine 1-oxide has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
150.8

Additional information

Various predicted data for the target compound2-Hydroxypyridine 1-oxide(CAS No. 13161-30-3) were reviewed for the adsorption end point which are summarized as below:

 

In a prediction done using the KOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 2-Hydroxypyridine 1-oxide (CAS No. 13161 -30 -3). The soil adsorption coefficient i.e Koc value of 2-Hydroxypyridine 1-oxide was estimated to be 150.8 L/kg (log Koc= 2.1785) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-Hydroxypyridine 1-oxide has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance 2-Hydroxypyridine 1-oxide was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.96, 2.09, 2.10, 2.07, 1.79 and 1.0 at pH range 0, 1, 2-4, 5, 6 and 7-14, respectively (log Koc value ranges from 0 to 0.3 ± 1.0)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 2-Hydroxypyridine 1-oxide has a negligible sorption to soil and therefore have rapid migration potential to groundwater.

 

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 2-Hydroxypyridine 1-oxide (CAS no. 13161 -30 -3) was estimated. The adsorption coefficient (Koc) value of test substance 2-Hydroxypyridine 1-oxide was estimated to be 5.89 (Log Koc = 0.77) at pH 5.5 and 1.16 (Log Koc = 0.06) at pH 7.4, respectively. This Koc value indicates that the test substance 2-Hydroxypyridine 1-oxide has a negligible sorption to soil and therefore have rapid migration potential to groundwater.

 

Additional soil adsorption coefficient i.e Koc value of test chemical 2-Hydroxypyridine 1-oxide (CAS No. 13161 -30 -3) was estimated using the SciFinder database (American Chemical Society (ACS), 2017). The soil adsorption coefficient i.e Koc value of 2-Hydroxypyridine 1-oxide was estimated to be 2.80, 2.82, 2.81, 2.77, 2.40, 1.03 and 1 at pH range 1, 2-3, 4, 5, 6, 7 and 8-10, respectively (log Koc value ranges from 0 to 0.447) (at 25 deg C). This Koc value indicates that the substance 2 -Hydroxypyridine 1 -oxide has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

On the basis of above overall results for target chemical 2-Hydroxypyridine 1-oxide(from EPI suite, ACD labs,ChemSpider and SciFinder database,2017), it can be concluded that the Koc value of test substance 2-Hydroxypyridine 1-oxide ranges from 1 –150.8 indicating that the test chemical 2-Hydroxypyridine 1-oxide has a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.

[LogKoc: 2.1785]