Anisyl formate

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: (4-methoxyphenyl)methyl formate
- Molecular formula: C9H10O3
- Molecular weight: 166.175 g/mol
- Smiles notation: c1(ccc(OC)cc1)COC=O
- InChl: 1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

47.92 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc= 1.6805 (estimated by MCI method)

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

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

SMILES : O=COCc(ccc(OC)c1)c1

CHEM : Benzenemethanol, 4-methoxy-, formate

MOL FOR: C9 H10 O3

MOL WT : 166.18

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 5.864

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.6565

Fragment Correction(s):

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

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

Corrected Log Koc .................................. : 1.6805

Estimated Koc: 47.92 L/kg <===========

Validity criteria fulfilled:

not specified

Conclusions:

The soil adsorption coefficient i.e Koc value of (4-methoxyphenyl)methyl formate was estimated to be 47.92 L/kg (log Koc=1.6805) by means of MCI method (at 25 deg C). This Koc value indicates that the substance (4-methoxyphenyl)methyl formate 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 (4-methoxyphenyl)methyl formate (CAS No. 122 -91 -8). The soil adsorption coefficient i.e Koc value of (4-methoxyphenyl)methyl formate was estimated to be 47.92 L/kg (log Koc=1.6805)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance (4-methoxyphenyl)methyl formate 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 (4-methoxyphenyl) methyl formate (CAS No. 122 -91 -8). The soil adsorption coefficient i.e Koc value of (4-methoxyphenyl)methyl formate was estimated to be 47.92 L/kg (log Koc=1.6805)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance (4-methoxyphenyl)methyl formate 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:

47.92

Additional information

Various predicted data for the target compound (4-methoxyphenyl)methyl formate(CAS No. 122-91-8) 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 (4-methoxyphenyl)methyl formate (CAS No. 122 -91 -8). The soil adsorption coefficient i.e Koc value of (4-methoxyphenyl)methyl formate was estimated to be 47.92 L/kg (log Koc=1.6805)  by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance (4-methoxyphenyl)methyl formate (CAS no. 122 -91 -8) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 148 (log Koc = 2.2 ± 1.0) at pH range 0-14 respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).

 

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance (4-methoxyphenyl)methyl formate (CAS no. 122 -91 -8) was estimated. The adsorption coefficient (Koc) value of substance (4-methoxyphenyl)methyl formate was estimated to be 175.29 (Log Koc = 2.243) at pH 5.5 and 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical(4-methoxyphenyl)methyl formate (CAS No. 122-91-8)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 4(4-methoxyphenyl)methyl formate was estimated to be 114 (log Koc = 2.056) (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 (4-methoxyphenyl)methyl formate (CAS no. 122 -91 -8) was estimated to be 108 L/kg (log Koc = 2.033) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance (4-methoxyphenyl)methyl formate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1,4-Dimethoxybenzene (CAS no.150-78-7),adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 1,4-Dimethoxybenzene. The adsorption coefficient (Koc) value was calculated using an experimental logKow and regression derived equation. The adsorption coefficient (Koc) value of substance 1,4-Dimethoxybenzene was estimated to be 300 (Log Koc = 2.477).

 

On the basis of above overall results for target chemical(4-methoxyphenyl)methyl formate(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2107), it can be concluded that the Koc value of test substance(4-methoxyphenyl)methyl formateranges from 47.92 –175.29indicating that the test chemical (4-methoxyphenyl)methyl formatehas a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

[LogKoc: 1.6805]