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EC number: 209-447-8 | CAS number: 579-75-9
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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: 2-methoxybenzoic acid (2-MBA)
- Molecular formula: C8H8O3
- Molecular weight: 152.1482 g/mol
- Smiles notation: COc1ccccc1C(=O)O
- InChl:1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
- Substance type: Organic
- Physical state: Solid - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 10.82 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 1.0343 (estimated by MCI method)
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The estimated soil adsorption coefficient i.e Koc value of 2-methoxybenzoic acid was 10.82 L/kg (log Koc=1.0343) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-methoxybenzoic acid has a negligible sorption to soil and sediment, rapid migration 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-methoxybenzoic acid (CAS No. 579 -75 -9). The soil adsorption coefficient i.e Koc value of 2-methoxybenzoic acid was estimated to be 10.82 L/kg (log Koc=1.0343) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-methoxybenzoic acid has a negligible sorption to soil and sediment, rapid migration to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(O)c(c(OC)ccc1)c1
CHEM : Benzoic acid, 2-methoxy-
MOL FOR: C8 H8 O3
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.253
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.3383
Fragment Correction(s):
1 Ether, aromatic (-C-O-C-) ........... : -0.6791
* Organic Acid (-CO-OH) ............... : -1.6249
Corrected Log Koc .................................. : 1.0343
Estimated Koc: 10.82 L/kg <===========
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-methoxybenzoic acid (CAS No. 579 -75 -9). The soil adsorption coefficient i.e Koc value of 2-methoxybenzoic acid was estimated to be 10.82 L/kg (log Koc=1.0343) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-methoxybenzoic acid has a negligible sorption to soil and sediment, rapid migration to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 10.82
Additional information
Various predicted data for the target compound 2-methoxybenzoic acid(CAS No. 579-75-9) and the study for its read across substance were reviewed for the adsorption end point which are summarized as below:
TheKOCWIN 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-methoxybenzoic acid (CAS No. 579 -75 -9). The soil adsorption coefficient i.e Koc value of 2-methoxybenzoic acid was estimated to be 10.82 L/kg (log Koc=1.0343) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-methoxybenzoic acid has a negligible sorption to soil and sediment, rapid migration to ground water.
The Soil Adsorption Coefficient i.e Koc value of test substance 2-methoxybenzoic acid (CAS no. 579 -75 -9) was estimated using Adsorption Coefficient module (v12.1.0.50374) program at pH 0, 1, 2, 3, 4, 5, and 6 as Koc 155, 155, 154, 143, 85.7, 17.1 and 2.00, respectively and at pH range 7-14 was estimated to be approx. 1 (Log Koc ranges from 0.3 ± 1.0 to 2.2 ± 1.0) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance has a negligible to slow sorption to soil and therefore have a rapid to moderate 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 2-methoxybenzoic acid (CAS no. 579 -75 -9) was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of test substance 2-methoxybenzoic acid was estimated to be 8.36 (log Koc = 0.922) at pH 5.5 and 1 at pH 7.4, respectively. This Koc value indicates that the test substance 2-methoxybenzoic acid has a negligible sorption to soil and sediment and therefore has a rapid migration to ground water.
Additional soil adsorption coefficient i.e Koc value of test chemical 2-methoxybenzoic acid (CAS no. 579 -75 -9) was estimated using the SciFinder database (American Chemical Society (ACS), 2017). The estimated soil adsorption coefficient i.e Koc value of 2-methoxybenzoic acid was estimated to be 121, 120, 112, 66.7, 13.4 and 1.56 at pH 1, 2, 3, 4, 5 and 6, respectively and 1 at pH range from 7-10 (at 25 deg C), respectively. This Koc value indicates that the test substance has a negligible to slow sorption to soil and therefore have a rapid to moderate 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 2-methoxybenzoic acid (CAS no. 579 -75 -9) was estimated to be 39.6 L/kg .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-methoxybenzoic acid is mobile in soil.
For read across chemical acetylsalicylic acid (CAS no. 50-78-2), the Koc of acetylsalicylic acid is estimated as 100, using a log Kow of 1.19 and a regression derived equation (HSDB, 2016). According to a classification scheme, this estimated Koc value suggests that acetylsalicylic acid is expected to have high mobility in soil.
On the basis of above results for target chemical 2-methoxybenzoic acid (from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance(HSDB, 2016), it can be concluded that the Koc value of test substance 2-methoxybenzoic acid ranges from 1.0 - 155 indicating that the test chemical has a negligible to slow sorption to soil & sediment and therefore have a rapid to moderate migration potential to groundwater
.
[LogKoc: 1.0343]
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