Methyl non-2-enoate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption

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: methyl (2E)-non-2-enoate
- Molecular formula: C10H18O2
- Molecular weight: 170.25 g/mol
- Smiles notation: C(\C=C\C(OC)=O)CCCCC
- InChl: 1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8+
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

214.1 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc=2.3306 (estimated by MCI method)

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(OC)C=CCCCCCC

CHEM : 2-Nonenoic acid, methyl ester

MOL FOR: C10 H18 O2

MOL WT : 170.25

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 5.808

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.6275

Fragment Correction(s):

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

Corrected Log Koc .................................. : 2.3306

Estimated Koc: 214.1 L/kg <===========

Validity criteria fulfilled:

not specified

Conclusions:

The soil adsorption coefficient i.e Koc value of methyl (2E)-non-2-enoate was estimated to be 214.1 L/kg (log Koc=2.3306) by means of MCI method (at 25 deg C). This Koc value indicates that the substance methyl (2E)-non-2-enoate 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 methyl (2E)-non-2-enoate (CAS No. 111 -79 -5). The soil adsorption coefficient i.e Koc value of methyl (2E)-non-2-enoate was estimated to be 214.1 L/kg (log Koc=2.3306)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance methyl (2E)-non-2-enoate 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 methyl (2E)-non-2-enoate (CAS No. 111 -79 -5). The soil adsorption coefficient i.e Koc value of methyl (2E)-non-2-enoate was estimated to be 214.1 L/kg (log Koc=2.3306)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance methyl (2E)-non-2-enoate 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:

214.1

Additional information

Various predicted data for the target compound methyl (2E)-non-2-enoate(CAS No. 111-79-5) 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 methyl (2E)-non-2-enoate (CAS No. 111 -79 -5). The soil adsorption coefficient i.e Koc value of methyl (2E)-non-2-enoate was estimated to be 214.1 L/kg (log Koc=2.3306) by means of MCI method (at 25 deg C). This Koc value indicates that the substance methyl (2E)-non-2-enoate 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 methyl (2E)-non-2-enoate (CAS no. 111 -79 -5) was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of test substance methyl (2E)-non-2-enoate was estimated to be 2571.03 (Log Koc = 3.410) at pH 5.5 and 7.4, respectively (Chemspider, 2017). This Koc value indicates that the substance methyl (2E)-non-2-enoate 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 chemicalmethyl (2E)-non-2-enoate (CAS No. 111 -79 -5)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of methyl (2E)-non-2-enoate was estimated to be 2940 (log Koc = 3.468) (at 25 deg C). This Koc value indicates that the substance methyl (2E)-non-2-enoate 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 methyl (2E)-non-2-enoate was estimated to be 376 L/kg (log Koc = 2.575).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance methyl (2E)-non-2-enoate 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 Methyl Octanoate (CAS no. 111-11-5), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical Methyl Octanoate. The adsorption coefficient (Koc) value was calculated using an estimated logKow of 3.32 and regression derived equation. The adsorption coefficient (Koc) value of read across substance Methyl Octanoate was estimated to be 1500 (Log Koc = 3.176). This Koc value indicates that the substance Methyl Octanoate has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

For theread across substanceHexyl acetate (CAS no. 142-92-7), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical Hexyl acetate (CAS no. 142 -92 -7). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of read across substance Hexyl acetate was estimated to be 62 (Log Koc = 1.792). This Koc value indicates that the substance Hexyl acetate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

On the basis of above overall results for target chemicalmethyl (2E)-non-2-enoate(from EPI suite,ChemSpider, SciFinder database 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 substancemethyl (2E)-non-2-enoate ranges from 214.1 –2940 indicating that the test chemical methyl (2E)-non-2-enoatehas a low to moderate sorption to soil and sediment and therefore have moderate to slow migration potential to ground water.

 

[LogKoc: 2.3306]