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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
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): 4-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
- Common name: Solvent Yellow 18
- Molecular formula: C18H18N4O
- Molecular weight: 306.367 g/mol
- Smiles notation: O=C1N(N=C(C)[C@@H]1\N=N\c1c(cc(cc1)C)C)c1ccccc1
- InChl: 1S/C18H18N4O/c1-12-9-10-16(13(2)11-12)19-20-17-14(3)21-22(18(17)23)15-7-5-4-6-8-15/h4-11,17H,1-3H3/b20-19+
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
14 680 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 4.1669 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(N(N=C1C)c(cccc2)c2)C1N=Nc(c(cc(c3)C)C)c3

CHEM : 3H-Pyrazol-3-one, 4- (2,4-dimethylphenyl)azo -2,4-dihydro-5-methyl-2-

phenyl-

MOL FOR: C18 H18 N4 O1

MOL WT : 306.37

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 11.059

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.3646

Fragment Correction(s):

1 Nitrogen to non-fused aromatic ring ... : -0.5225

1 N-CO-C (aliphatic carbon) ............ : -1.0277

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

Corrected Log Koc .................................. : 4.1669

Estimated Koc: 1.468e+004 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of 4-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one was estimated to be 14680 L/kg (log Koc=4.1669) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one has a strong sorption to soil and sediment and therefore have negligible to slow 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 4 -[(E)-2 -(2,4 -dimethylphenyl) diazen-1 -yl]-3 -methyl-1 -phenyl-4,5 -dihydro-1H-pyrazol-5 -one (CAS no. 6407 -78 -9). The soil adsorption coefficient i.e Koc value of 4 -[(E)-2 -(2,4 -dimethylphenyl)diazen-1 -yl]-3 -methyl-1 -phenyl-4,5 -dihydro-1H-pyrazol-5-one was estimated to be 14680 L/kg (log Koc=4.1669) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-[(E)-2 -(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one has a strong sorption to soil and sediment and therefore have negligible to slow 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 4 -[(E)-2 -(2,4 -dimethylphenyl) diazen-1 -yl]-3 -methyl-1 -phenyl-4,5 -dihydro-1H-pyrazol-5 -one (CAS no. 6407 -78 -9). The soil adsorption coefficient i.e Koc value of 4 -[(E)-2 -(2,4 -dimethylphenyl)diazen-1 -yl]-3 -methyl-1 -phenyl-4,5 -dihydro-1H-pyrazol-5-one was estimated to be 14680 L/kg (log Koc=4.1669) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-[(E)-2 -(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
14 680

Additional information

Various predicted data for the target compound 4-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one (CAS No. 6407-78-9) were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN 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 4 -[(E)-2 -(2,4 -dimethylphenyl) diazen-1 -yl]-3 -methyl-1 -phenyl-4,5 -dihydro-1H-pyrazol-5 -one (CAS no. 6407 -78 -9). The soil adsorption coefficient i.e Koc value of 4 -[(E)-2 -(2,4 -dimethylphenyl)diazen-1 -yl]-3 -methyl-1 -phenyl-4,5 -dihydro-1H-pyrazol-5-one was estimated to be 14680 L/kg (log Koc=4.1669) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-[(E)-2 -(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

In a supporting study from secondary source (Environment Canada (EC) Health Canada (HC), 2016), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical 4 -[(E)-2 -(2,4 -dimethylphenyl)diazen-1 -yl]-3 -methyl-1 -phenyl-4,5 -dihydro-1H- pyrazol-5 -one (CAS no.6407 -78 -9). The adsorption coefficient (Koc) value was calculated using a model. The adsorption coefficient (Koc) value of test substance 4 -[(E)-2 -(2,4 -dimethylphenyl)diazen-1 -yl]-3 -methyl-1 -phenyl-4,5 -dihydro-1H-pyrazol-5-onewas estimated to be 31622.77 dimensionless (Log Koc = 4.5). This Koc value indicates that the substance 4 -[(E)-2 -(2,4 -dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

 

On the basis of above overall results for target chemical 4 -[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one (from EPI suite,2017 and secondary source, 2016), it can be concluded that the Koc value of test substance 4-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one ranges from 14680–31622.77,indicating that the test chemical 4-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one has a strong to very strong sorption to soil and sediment and therefore have slow to negligible migration potential to ground water.

[LogKoc: 4.1669]