2-chloro-4-nitrophenol

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:

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-Chloro-4-nitrophenol
- Molecular formula: C6H4ClNO3
- Molecular weight: 173.555 g/mol
- Smiles notation: c1(cc(c(O)cc1)Cl)[N+](=O)[O-]
- InChl: 1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H
- Substance type: Organic
- Physical state: Solid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

476.1 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc= 2.6777 (estimated by MCI method)

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

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

SMILES : N(=O)(=O)c(ccc(O)c1CL)c1

CHEM : Phenol, 2-chloro-4-nitro-

MOL FOR: C6 H4 CL1 N1 O3

MOL WT : 173.56

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 5.109

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.2632

Fragment Correction(s):

1 Nitro (-NO2) ......................... : -0.4889

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

Corrected Log Koc .................................. : 2.6777

Estimated Koc: 476.1 L/kg <===========

Validity criteria fulfilled:

not specified

Conclusions:

The soil adsorption coefficient i.e Koc value of 2-Chloro-4-nitrophenol was estimated to be 476.1 L/kg (log Koc=2.6777) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-Chloro-4-nitrophenol has a moderate sorption to soil and sediment and therefore have 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 2-Chloro-4-nitrophenol (CAS No. 619 -08 -9). The soil adsorption coefficient i.e Koc value of 2-Chloro-4-nitrophenol was estimated to be 476.1 L/kg (log Koc=2.6777)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-Chloro-4-nitrophenol has a moderate sorption to soil and sediment and therefore have 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 2-Chloro-4-nitrophenol (CAS No. 619 -08 -9). The soil adsorption coefficient i.e Koc value of 2-Chloro-4-nitrophenol was estimated to be 476.1 L/kg (log Koc=2.6777)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-Chloro-4-nitrophenol has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

476.1

Additional information

Various predicted data for the target compound 2-Chloro-4-nitrophenol (CAS No. 619-08-9) and supporting weight of evidence study for its read across substance 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 2-Chloro-4-nitrophenol (CAS No. 619 -08 -9). The soil adsorption coefficient i.e Koc value of 2-Chloro-4-nitrophenol was estimated to be 476.1 L/kg (log Koc=2.6777)  by means of MCI method (at 25 deg C).

 

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 substance 2-Chloro-4-nitrophenol was estimated to be 360 L/kg (log Koc = 2.556).The predicted KOC result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 2-chloro-4-nitroaniline (CAS no. 121-87-9),adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 2-chloro-4-nitroaniline. The adsorption coefficient (Koc) value was calculated using a logKow of 2.14 and a regression derived equation. The adsorption coefficient (Koc) value of test substance 2-chloro-4-nitroaniline was estimated to be 350 (Log Koc = 2.554).

 

For the read across chemical 1-chloro-2,4-dinitrobenzene (CAS no. 97-00-7),adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 1-chloro-2,4-dinitrobenzene. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test 1-chloro-2,4-dinitrobenzene was estimated to be 575 (Log Koc = 2.759).

 

On the basis of above overall results for target chemical 2-Chloro-4-nitrophenol (from EPI suite and CompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance2-Chloro-4-nitrophenolranges from360-476.1 L/Kgindicating that the test chemical2-Chloro-4-nitrophenolhas a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

[LogKoc: 2.6777]