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.
Reference:
Composition 0
Qualifier:
according to
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material : 3-Bromoquinoline
- Molecular formula : C9H6BrN
- Molecular weight : 208.057 g/mol
- Smiles notation : c12c(ncc(c1)Br)cccc2
- InChl : 1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H
- Substance type: Organic
- Physical state: Liquid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
425.9 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 2.62 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : n(c(c(ccc1)cc2Br)c1)c2

CHEM : Quinoline, 3-bromo-

MOL FOR: C9 H6 Br1 N1

MOL WT : 208.06

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 5.360

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.3941

Fragment Correction(s) --> NONE : ---

Corrected Log Koc .................................. : 3.3941

Estimated Koc: 2478 L/kg <===========

Koc Estimate from Log Kow:

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

Log Kow (experimental DB) ......................... : 3.03

Non-Corrected Log Koc (0.8679 logKow - 0.0004) ..... : 2.6293

Fragment Correction(s) --> NONE : ---

Corrected Log Koc .................................. : 2.6293

Estimated Koc: 425.9 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of 3-bromoquinoline was estimated to be 425.9 L/kg (log Koc= 2.62) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-bromoquinoline 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 3-bromoquinoline (CAS No. 5332 -24 -1). The soil adsorption coefficient i.e Koc value of 3-bromoquinoline was estimated to be 425.9 L/kg (log Koc= 2.62) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-bromoquinoline 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 3-bromoquinoline (CAS No. 5332 -24 -1). The soil adsorption coefficient i.e Koc value of 3-bromoquinoline was estimated to be 425.9 L/kg (log Koc= 2.62) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-bromoquinoline 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:
425.9

Additional information

Predicted data for the target compound 3-bromoquinoline (CAS No. 5332 -24 -1) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:

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 3-bromoquinoline (CAS No. 5332 -24 -1). The soil adsorption coefficient i.e Koc value of 3-bromoquinoline was estimated to be 425.9 L/kg (log Koc= 2.62) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

Similarly using module (ACD (Advanced Chemistry Development)/I-Lab predictive module) The Soil Adsorption Coefficient i.e Koc value of test substance 3-bromoquinoline was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 6.47, 33.7, 245, 793, 1025, 1056, 1060 at pH range 0, 1, 2, 3, 4, 5 and 6-14, respectively (log Koc value ranges from 0.8 ± 1.0 to 3.0 ± 1.0. This Koc value indicates that the test substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

 

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 3-bromoquinoline was estimated to be 596 L/kg (log Koc = 2.775). The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 3-bromoquinoline has moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance 3-bromoquinoline (CAS no. 5332 -24 -1) was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of test substance 3-bromoquinoline was estimated to be 923.48 to 924.45 (Log Koc = 2.96) at pH 5.5 and 7.4, respectively. This Koc value indicates that the test substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

 

SciFinder database (American Chemical Society (ACS), 2017) was used for predicting the soil adsorption coefficient i.e Koc value of test chemical 3-bromoquinoline (5332 -24 -1). The soil adsorption coefficient i.e Koc value of 3-bromoquinoline was estimated to be 11.5, 83.4, 270, 349, 360 and 361 at pH range 1, 2, 3, 4, 5 and 6-10, respectively (log Koc value ranges from 1.060 to 2.557) (at 25 deg C). This Koc value indicates that the substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1-Azanaphthalene-8-ol (CAS no.148-24-3) adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical.The Koc value for chemical 1-Azanaphthalene-8-ol (CAS no.148-24-3) was estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value was 3000 dimensionless and log Koc is 3.4 this log Koc value suggests that 1-Azanaphthalene-8-ol is is expected to have slight mobility in soil.  

 

On the basis of above overall results for target chemical 3-bromoquinoline (CAS No. 5332 -24 -1) (from EPI suite, 2017, ACD lab, Scifinder, Comtox, Chemspider) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

[LogKoc: 2.62]