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EC number: 258-237-2 | CAS number: 52888-49-0
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-(2,6-dimethyl-phenylamino)-propionic acid methyl ester
- Common name : Methyl N-(2,6-dimethylphenyl)-DL-alaninate
- Molecular formula : C12H17NO2
- Molecular weight : 207.271 g/mol
- Smiles notation : N(c1c(cccc1C)C)[C@@H](C(OC)=O)C
- InChl : 1S/C12H17NO2/c1-8-6-5-7-9(2)11(8)13-10(3)12(14)15-4/h5-7,10,13H,1-4H3
- Substance type : Organic
- Physical state : Solid - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 176.5 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 2.2468 (estimated by MCI method)
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The soil adsorption coefficient i.e Koc value of 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester was estimated to be 176.5 L/kg (log Koc=2.2468) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester 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 2 -(2,6 -dimethyl-phenylamino)- propionic acid methyl ester (CAS No. 52888 -49 -0). The soil adsorption coefficient i.e Koc value of 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester was estimated to be 176.5 L/kg (log Koc=2.2468) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : N(c1c(cccc1C)C)C(C(=O)(OC))C
CHEM :
MOL FOR: C12 H17 N1 O2
MOL WT : 207.27
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 7.058
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.2790
Fragment Correction(s):
1 Nitrogen to non-fused aromatic ring ... : -0.5225
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 2.2468
Estimated Koc: 176.5 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 -(2,6 -dimethyl-phenylamino)- propionic acid methyl ester (CAS No. 52888 -49 -0). The soil adsorption coefficient i.e Koc value of 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester was estimated to be 176.5 L/kg (log Koc=2.2468) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester 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:
- 176.5
Additional information
Various predicted data for the target compound 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (CAS No. 52888-49-0) and supporting weight of evidence study for its structurally similar 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 2 -(2,6 -dimethyl-phenylamino)- propionic acid methyl ester (CAS No. 52888 -49 -0). The soil adsorption coefficient i.e Koc value of 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester was estimated to be 176.5 L/kg (log Koc=2.2468) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester 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 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (CAS no. 52888 -49 -0) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 2.40, 7.99, 58.3, 298, 516, 557, 561 and 562 at pH range 0, 1, 2, 3, 4, 5, 6 and 7-14, respectively (log Koc value ranges from 0.4 ± 1.0 to 2.7 ± 1.0)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester 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 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (CAS no. 52888 -49 -0) was estimated. The adsorption coefficient (Koc) value of test substance 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester was estimated to be 489.27 (Log Koc = 2.689) at pH 5.5 and 490.62 (Log Koc = 2.690) at pH 7.4, respectively. This Koc value indicates that the test substance 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester has a moderate sorption to soil and therefore have slow migration potential to groundwater.
Additional soil adsorption coefficient i.e Koc value of test chemical2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (CAS No. 52888 -49 -0)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester was estimated to be 3.43, 25.0, 128, 222, 239 and 241 at pH range 1, 2, 3, 4, 5 and 6-10, respectively (log Koc value ranges from 0.535 to 2.382) (at 25 deg C). This Koc value indicates that the substance 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester 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 3,4-dimethylaniline (CAS no. 95-64-7),adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 3,4-dimethylaniline (CAS no. 95-64-7). The adsorption coefficient (Koc) value was calculated using a logKow of 1.84 and a regression derived equation. The adsorption coefficient (Koc) value of test substance 3,4-dimethylaniline was estimated to be 240 (Log Koc = 2.38). This Koc value indicates that the substance 3,4 -dimethylaniline has a low sorption tosoil and sediment and therefore have moderate migration potential to ground water.
For the read across chemical 2,6-Xylidine (CAS no. 87-62-7) from authoritative database (HSDB, 2017),adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 2,6-Xylidine. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance 2,6-Xylidine was estimated to be 190 (Log Koc = 2.278). This Koc value indicates that the substance 2,6 -Xylidine 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 chemical 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester (from EPI suite, ACD labs,ChemSpider and Scifinder,2017) and for its read across substance from authoritative database (HSDB, 2017), it can be concluded that the Koc value of test substance 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester ranges from 176.5–562, indicating that the test chemical 2 -(2,6 -dimethyl-phenylamino)-propionic acid methyl ester has a low to moderate sorption to soil and sediment and therefore have moderate to slow migration potential to ground water.
[LogKoc: 2.2468]
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