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:
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: 6-Methoxy-2-naphthaldehyde
- Molecular formula: C12H10O2
- Molecular weight: 186.209 g/mol
- Smiles notation: COc1ccc2cc(ccc2c1)C=O
- InChl: 1S/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
75.25 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 1.8765 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : c12cc(C(=O))ccc1cc(OC)cc2

CHEM :

MOL FOR: C12 H10 O2

MOL WT : 186.21

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 6.830

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.1603

Fragment Correction(s):

1 Ether, aromatic (-C-O-C-) ........... : -0.6791

1 Misc (C=O) Group (aliphatic attach).... : -1.6047

Corrected Log Koc .................................. : 1.8765

Estimated Koc: 75.25 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of 6-Methoxy-2-naphthaldehyde was estimated to be 75.25 L/kg (log Koc=1.8765) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 6-Methoxy-2-naphthaldehyde 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 6-Methoxy-2-naphthaldehyde (CAS No. 3453 -33 -6). The soil adsorption coefficient i.e Koc value of 6-Methoxy-2-naphthaldehyde was estimated to be 75.25 L/kg (log Koc=1.8765)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 6-Methoxy-2-naphthaldehyde 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 6-Methoxy-2-naphthaldehyde (CAS No. 3453 -33 -6). The soil adsorption coefficient i.e Koc value of 6-Methoxy-2-naphthaldehyde was estimated to be 75.25 L/kg (log Koc=1.8765)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 6-Methoxy-2-naphthaldehyde 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:
75.25

Additional information

Various predicted data for the target compound 6-Methoxy-2-naphthaldehyde (CAS No. 3453-33-6) were reviewed for the adsorption end point which are summarized as below:

 

In a prediction 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 6-Methoxy-2-naphthaldehyde (CAS No. 3453 -33 -6). The soil adsorption coefficient i.e Koc value of 6-Methoxy-2-naphthaldehyde was estimated to be 75.25 L/kg (log Koc=1.8765)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 6-Methoxy-2-naphthaldehyde 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 6-Methoxy-2-naphthaldehyde (CAS no. 3453 -33 -6) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 781 (log Koc = 2.9 ± 1.0) at pH range 0-14 respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 6-Methoxy-2-naphthaldehyde has a moderate sorption to soil and therefore have slow 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 6-Methoxy-2-naphthaldehyde (CAS no. 3453 -33 -6) was estimated. The adsorption coefficient (Koc) value of substance 6-Methoxy-2-naphthaldehyde was estimated to be 897.35 (Log Koc = 2.952) at pH 5.5 and 7.4, respectively. This Koc value indicates that the substance 6-Methoxy-2 -naphth aldehyde has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

 

Additional soil adsorption coefficient i.e Koc value of test chemical6-Methoxy-2-naphthaldehyde (CAS No. 3453 -33 -6)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 6-Methoxy-2-naphthaldehyde was estimated to be 642 (log Koc = 2.0807) (at 25 deg C). This Koc value indicates that the substance 6-Methoxy-2-naphthaldehyde has a moderate sorption to soil and sediment and therefore have slow 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 substance 6-Methoxy-2-naphthaldehyde was estimated to be 476 L/kg (log Koc = 2.677).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 6-Methoxy-2-naphthaldehyde has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

On the basis of above overall results for target chemical6-Methoxy-2-naphthaldehyde(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substance6-Methoxy-2-naphthaldehyderanges from75.25–897.35indicating that the test chemical6-Methoxy-2-naphthaldehydehas a low to moderate sorption to soil and sediment and therefore have moderate to slow migration potential to ground water.

[LogKoc: 1.8765]