3-aminopropylmethylamine

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: (3-aminopropyl)(methyl)amine
- Common name: 3-Amino-1-methylaminopropane
- Molecular formula: C4H12N2
- Molecular weight: 88.1528 g/mol
- Smiles notation: N(CCCN)C
- InChl: 1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

30.25 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc= 1.4808 (estimated by MCI method)

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

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

SMILES : N(CCCN)C

CHEM : 1,3-Propanediamine, N-methyl-

MOL FOR: C4 H12 N2

MOL WT : 88.15

--------------------------- 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):

3 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.6382

Corrected Log Koc .................................. : 1.4808

Estimated Koc: 30.25 L/kg <===========

Validity criteria fulfilled:

not specified

Conclusions:

The soil adsorption coefficient i.e Koc value of (3-aminopropyl)(methyl)amine was estimated to be 30.25 L/kg (log Koc=1.4808) by means of MCI method (at 25 deg C). This Koc value indicates that the substance (3-aminopropyl)(methyl)amine has a negligible sorption to soil and sediment and therefore have rapid 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 (3-aminopropyl)(methyl) amine (CAS No. 6291 -84 -5). The soil adsorption coefficient i.e Koc value of (3-aminopropyl)(methyl)amine was estimated to be 30.25 L/kg (log Koc=1.4808)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance (3-aminopropyl)(methyl)amine has a negligible sorption to soil and sediment and therefore have rapid 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 (3-aminopropyl)(methyl) amine (CAS No. 6291 -84 -5). The soil adsorption coefficient i.e Koc value of (3-aminopropyl)(methyl)amine was estimated to be 30.25 L/kg (log Koc=1.4808)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance (3-aminopropyl)(methyl)amine has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

30.25

Additional information

Various predicted data for the target compound (3-aminopropyl)(methyl) amine (CAS No. 6291-84-5) 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 (3-aminopropyl)(methyl) amine (CAS No. 6291 -84 -5). The soil adsorption coefficient i.e Koc value of (3-aminopropyl)(methyl)amine was estimated to be 30.25 L/kg (log Koc=1.4808)  by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance (3-aminopropyl)(methyl)amine (CAS no. 6291 -84 -5) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 1.17, 5.46, 8.37, 8.84 and 8.89 at pH range 0-9, 10, 11, 12, 13 and 14 (log Koc value ranges from 0 to 0.9 ± 1.0) 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 (3-aminopropyl)(methyl)amine (CAS no. 6291 -84 -5) was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of substance (3-aminopropyl)(methyl)amine was estimated to be 1 (Log Koc = 0) at pH 5.5 and 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical(3-aminopropyl)(methyl)amine (CAS No. 6291 -84 -5)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of (3-aminopropyl)(methyl)amine was estimated to be 1 (log Koc = 0) (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 (3-aminopropyl)(methyl)amine was estimated to be 11.6 L/kg (log Koc = 1.064).The predicted KOC result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 2-methylaminoethanol (CAS no.109-83-1), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 2-methylaminoethanol. The adsorption coefficient (Koc) value was calculated using a log Kow of -0.94 and a regression derived equation. The adsorption coefficient (Koc) value of substance 2-methylaminoethanol was estimated to be 7.3 (Log Koc = 0.863).

 

For the read across chemical Butan-1-amine (CAS no.109-73-9),adsorption study was conducted in Podzol soil for determining the adsorption coefficient (Koc) value of read across chemical Butan-1 -amine. The adsorption coefficient (Koc) value of substance Butan-1 -amine was determined to be 15 (Log Koc = 1.176).

 

On the basis of above overall results for target chemical (3-aminopropyl)(methyl) amine(from EPI suite, ACD labs,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 substance(3-aminopropyl)(methyl) amineranges from 1 –30.25indicating that the test chemical(3-aminopropyl)(methyl) aminehas a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

[LogKoc: 1.4808]