2-(hydroxymethylamino)ethanol

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: Modelling 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 (as cited in study report): 2-(hydroxymethylamino)ethanol
- Molecular formula (if other than submission substance): C3H9NO2
- Molecular weight (if other than submission substance): 91.1091 g/mol
- Smiles notation (if other than submission substance): CN(CCO)O
- InChl (if other than submission substance): 1S/C3H9NO2/c1-4(6)2-3-5/h5-6H,2-3H2,1H3
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Type:

Koc

Value:

1 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc=0 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : C(NCO)CO

CHEM : Ethanol, 2-(hydroxymethylamino)-

MOL FOR: C3 H9 N1 O2

MOL WT : 91.11

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 2.914

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.1190

Fragment Correction(s):

2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255

2 Aliphatic Alcohol (-C-OH) ........... : -2.6358

Corrected Log Koc .................................. : -0.9423

Over Correction Adjustment to Lower Limit Log Koc ... : 0.0000

Estimated Koc: 1 L/kg

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e Koc value of 2-[hydroxy(methyl)amino]ethanol was estimated using EPI suite KOCWIN (v2.00) program as 1 L/kg (log Koc=0) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-[hydroxy(methyl)amino]ethanol has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 2-[hydroxy(methyl)amino]ethanol was estimated using EPI suite KOCWIN (v2.00) program as 1 L/kg (log Koc=0)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-[hydroxy(methyl)amino]ethanol  has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 2-[hydroxy(methyl)amino]ethanol was estimated using EPI suite KOCWIN (v2.00) program as 1 L/kg (log Koc=0)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-[hydroxy(methyl)amino]ethanol  has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:

1

Additional information

Five results including different predicted data from validated models for adsorption (KOC) endpoint of target chemical 2-[hydroxy(methyl)amino]ethanol (Cas no. 34375-28-5) were summarized as follows:

 

First study from prediction by KOCWIN model (v2.00) of EPI suite which indicate the adsorption value of 2-[hydroxy(methyl)amino]ethanol was estimated as 1 L/kg (log Koc=0) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-[hydroxy(methyl)amino]ethanol has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

 

Above result is assist by ACD (Advanced Chemistry Development)/I-Lab; Algorithm Version: v5.0.0.184 using Adsorption Coefficient module (v12.1.0.50374) module; 2017 indicate the Koc value of test substance 2-[hydroxy(methyl)amino]ethanol was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1 to 2.57 (log Koc of max.value = 0.40) at pH range 1-14. This Koc value indicates that the test substance has negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Result 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) indicate the adsorption coefficient i.e KOC for test substance 2-[hydroxy(methyl)amino]ethanol was estimated to be 11.7 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-[hydroxy(methyl)amino]ethanol has high mobility in soil compartment.

And Scifinder database suggest the soil adsorption coefficient i.e Koc value of test substance 2-[hydroxy(methyl)amino]ethanol  was estimated to be 1-2.52 (Log koc of max. value -0.40) at pH range 1-10 at temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance 2-[hydroxy(methyl)amino]ethanol has negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Last study from Chemspider - ACD/PhysChem Suite indicate the soil adsorption coefficient i.e Koc value of test substance 2-[hydroxy(methyl)amino]ethanol was estimated to be 1 (log koc: 0) at pH 5.5 and 1.76 (log koc: 0.24) at pH 7.4 and temp.25 deg.C. This Koc value at different pH indicates that the substance 2-[hydroxy(methyl)amino]ethanol has negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Thus all available studies for adsorption endpoint come to conclusion that the test substance 2-[hydroxy(methyl)amino]ethanol (Cas no. 34375-28-5) is expected to have high mobility in soil and sediment compartment.

[LogKoc: 0.0]