5-[(2,3-dihydro-6-methyl-2-oxo-1H-benzimidazol-5-yl)azo]barbituric acid

Adsorption / desorption

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:

no

Type of method:

other: MCI Method

Media:

soil

Radiolabelling:

not specified

Test temperature:

25°C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

10 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc= 1 (estimated by MCI method)

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(NC(=O)C(N=Nc(c(cc(NC(=O)N1)c12)C)c2)C3(=O))N3

CHEM : 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(2,3-dihydro-6-methyl-2-oxo-1H-b

enzimidazol-5-yl)azo]-

MOL FOR: C12 H10 N6 O4

MOL WT : 302.25

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 10.436

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.0399

Fragment Correction(s):

2 Nitrogen to non-fused aromatic ring ... : -1.0450

2 N-CO-C (aliphatic carbon) ............ : -2.0554

2 Urea (N-CO-N) ....................... : -2.0076

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

Corrected Log Koc .................................. : 0.2843

Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000

Estimated Koc: 10 L/kg <===========

Validity criteria fulfilled:

not specified

Conclusions:

The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25°C). This Koc value indicates that the test chemical has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Executive summary:

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25°C). This Koc value indicates that the test chemical has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Description of key information

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25°C). This Koc value indicates that the test chemical has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

10

Additional information

Various predicted data for the test chemical were reviewed for the adsorption end point which are summarized as below:

 

In a prediction done using the KOCWIN model of Estimation Programs Interface, the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25°C). This Koc value indicates that the test chemical has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

In a prediction done by using ChemSpider Database,the Soil Adsorption Coefficient i.e Koc value of test chemical was estimated. The adsorption coefficient (Koc) value of test chemical was estimated to be 1 (Log Koc = 0) at both pH 5.5 and 7.4, respectively. This Koc value indicates that the test chemical has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

Additional soil adsorption coefficient i.e Koc value of test chemical was estimated using the SciFinder database (American Chemical Society (ACS)).The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 7.26 (logKoc = 0.86), 1.05 (logKoc = 0.02) and 1 (logKoc = 0) at pH range 1, 2, 3-10, respectively (at 25°C). This Koc value indicates that the test chemical has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the adsorption coefficient i.e KOC for test chemical was estimated to be 51.4 L/kg (logKoc = 1.71) .The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the test chemical has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

On the basis of above overall results for target chemical, it can be concluded that the logKoc value of test chemicalranges from0 to 1.71indicating that the test chemicalhas a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.

 

In addition to this, adsorption endpoint can also be considered for waiver as per in accordance with column 2 of Annex VIII of the REACH regulation, testing for this end point is scientifically not necessary and does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of the substance is related to this parameter.