1-methyl-3-phenylpropylamine

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption, other

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

Qualifier:

according to guideline

Guideline:

other: Modelling database

Principles of method if other than guideline:

Prediction done using ACD/Adsorption Coefficient (v12.1.0.50374).This particular module provides organic carbon adsorption coefficient (Koc) values over the entire pH scale. Calculations are performed for both neutral and ionic species present at a given pH and utilize predicted values for LogP as well as pKa.Koc values characterize the tendency for a compound to accumulate in soil.

GLP compliance:

not specified

Type of method:

other: estimated

Media:

soil

Specific details on test material used for the study:

- Name of test material (IUPAC name): 1-methyl-3-phenylpropylamine
- Molecular formula: C10H15N
- Molecular weight: 149.236 g/mol
- Smiles : c1(CC[C@@H](C)N)ccccc1
- InChI : 1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3
- Substance Type: Organic
- Physical State: Liquid

Radiolabelling:

not specified

Analytical monitoring:

not specified

Type:

Koc

Value:

1 dimensionless

Remarks on result:

other: logKoc = 0, KOC at pH range 1-7

Type:

Koc

Value:

1.13 dimensionless

pH:

8

Remarks on result:

other: log(Koc) = 0.1 ± 1.0

Type:

Koc

Value:

8.52 dimensionless

pH:

9

Remarks on result:

other: log(Koc) = 0.9 ± 1.0

Type:

Koc

Value:

68.6 dimensionless

pH:

10

Remarks on result:

other: log(Koc) = 1.8 ± 1.0

Type:

Koc

Value:

254 dimensionless

pH:

11

Remarks on result:

other: log(Koc) = 2.4 ± 1.0

Type:

Koc

Value:

349 dimensionless

pH:

12

Remarks on result:

other: log(Koc) = 2.5 ± 1.0

Type:

Koc

Value:

362 dimensionless

pH:

13

Remarks on result:

other: log(Koc) = 2.6 ± 1.0

Type:

Koc

Value:

364 dimensionless

pH:

14

Remarks on result:

other: log(Koc) = 2.6 ± 1.0

Transformation products:

not specified

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e Koc value of test substance 1-methyl-3-phenylpropylamine was estimated using Adsorption Coefficient module program as Koc 1, 1.13, 8.52, 68.6, 254, 349, 362 and 364 at pH range 1-7, 8, 9, 10, 11, 12, 13 and 14 respectively (log Koc value ranges from 0 to 2.6 ± 1.0).

Executive summary:

The Soil Adsorption Coefficient i.e Koc value of test substance 1-methyl-3-phenylpropylamine (CAS no. 22374 -89 -6) was estimated using Adsorption Coefficient module program as Koc 1, 1.13, 8.52, 68.6, 254, 349, 362 and 364 at pH range 1-7, 8, 9, 10, 11, 12, 13 and 14 respectively (log Koc value ranges from 0 to 2.6 ± 1.0). The Koc value (at pH 7.0) indicates that the substance 1-methyl-3-phenylpropylamine has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of test substance 1-methyl-3-phenylpropylamine (CAS no. 22374 -89 -6) was estimated using Adsorption Coefficient module program as Koc 1, 1.13, 8.52, 68.6, 254, 349, 362 and 364 at pH range 1-7, 8, 9, 10, 11, 12, 13 and 14 respectively (log Koc value ranges from 0 to 2.6 ± 1.0). The Koc value (at pH 7.0) indicates that the substance 1-methyl-3-phenylpropylamine 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:

1

Additional information

Various predicted data for the target compound 1-methyl-3-phenylpropylamine (CAS No. 22374-89-6) were reviewed for the adsorption end point which are summarized as below:

 

The Soil Adsorption Coefficient i.e Koc value of test substance 1-methyl-3-phenylpropylamine (CAS no. 22374 -89 -6) was estimated using Adsorption Coefficient module program as Koc 1, 1.13, 8.52, 68.6, 254, 349, 362 and 364 at pH range 1-7, 8, 9, 10, 11, 12, 13 and 14 respectively (log Koc value ranges from 0 to 2.6 ± 1.0)(2017). The Koc value (at pH 7.0) indicates that the substance 1-methyl-3-phenylpropylamine has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 1-methyl-3-phenylpropylamine (CAS no. 22374 -89 -6) was estimated. The adsorption coefficient (Koc) value of test substance 1-methyl-3-phenylpropylamine was estimated to be 1 (Log Koc = 0) at both pH 5.5 and 7.4, respectively. This Koc value indicates that the substance 1-methyl-3-phenylpropylamine has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

Additional soil adsorption coefficient i.e Koc value of test chemical1-methyl-3-phenylpropylamine (CAS No. 22374 -89 -6) was estimated using the SciFinder database (2017).The soil adsorption coefficient i.e Koc value of 1-methyl-3-phenylpropylamine was estimated to be 1, 1.26, 9.50 and 76.6 at pH range 1-7, 8, 9 & 10, respectively (at 25 deg C) (log Koc value ranges from 0 to 1.884). The Koc value (at pH 7.0) indicates that the substance 1-methyl-3-phenylpropylamine has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

On the basis of above overall results for target chemical1-methyl-3-phenylpropylamine (from modelling databases,2017), it can be concluded that the Koc value of test substance 1 -methyl-3 -phenylpropylamine was estimated to be 1 (Log Koc = 0) (at pH 7.0) indicating that the test chemical 1 -methyl-3 -phenylpropylamine has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

[LogKoc: 0.0]