4,4',4''-triaminotrityl alcohol

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): 4,4',4''-Triaminotrityl alcohol
- Molecular formula: C19H19N3O
- Molecular weight: 305.379 g/mol
- Smiles notation: C(c1ccc(N)cc1)(c1ccc(N)cc1)(c1ccc(N)cc1)O
- InChl: 1S/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2
- Substance type: Organic
- Physical state: Solid

Radiolabelling:

not specified

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

1 dimensionless

Remarks on result:

other: KOC at pH range 0-4

Key result

Type:

Koc

Value:

12.5 dimensionless

pH:

5

Remarks on result:

other: log(Koc) = 1.1 ± 1.0

Key result

Type:

Koc

Value:

46.4 dimensionless

pH:

6

Remarks on result:

other: log(Koc) = 1.7 ± 1.0

Key result

Type:

Koc

Value:

58.6 dimensionless

pH:

7

Remarks on result:

other: log(Koc) = 1.8 ± 1.0

Key result

Type:

Koc

Value:

60.1 dimensionless

pH:

8

Remarks on result:

other: log(Koc) = 1.8 ± 1.0

Key result

Type:

Koc

Value:

60.2 dimensionless

Remarks on result:

other: Koc value reported at pH 9 and 11, log(Koc) = 1.8 ± 1.0

Key result

Type:

Koc

Value:

60.3 dimensionless

pH:

10

Remarks on result:

other: log(Koc) = 1.8 ± 1.0

Key result

Type:

Koc

Value:

59.3 dimensionless

pH:

12

Remarks on result:

other: log(Koc) = 1.8 ± 1.0

Key result

Type:

Koc

Value:

51.8 dimensionless

pH:

13

Remarks on result:

other: log(Koc) = 1.7 ± 1.0

Key result

Type:

Koc

Value:

23 dimensionless

pH:

14

Remarks on result:

other: log(Koc) = 1.4 ± 1.0

Transformation products:

not specified

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e Koc value of test substance 4,4',4''-Triaminotrityl alcohol was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 12.5, 46.4, 58.6, 60.1, 60.2, 60.3, 60.2, 59.3, 51.8 and 23.0 at pH range 0-4, 5, 6, 7, 8, 9, 10, 11, 12, 13 and 14, respectively (log Koc valuue ranges from 0 to 1.8 ± 1.0).

Executive summary:

The Soil Adsorption Coefficient i.e Koc value of test substance 4,4',4''-Triaminotrityl alcohol was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 12.5, 46.4, 58.6, 60.1, 60.2, 60.3, 60.2, 59.3, 51.8 and 23.0 at pH range 0-4, 5, 6, 7, 8, 9, 10, 11, 12, 13 and 14, respectively (log Koc valuue ranges from 0 to 1.8 ± 1.0). This Koc value indicates that the test substance 4,4',4''-Triaminotrityl alcohol has a low sorption to soil and therefore have moderate migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of test substance 4,4',4''-Triaminotrityl alcohol was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 12.5, 46.4, 58.6, 60.1, 60.2, 60.3, 60.2, 59.3, 51.8 and 23.0 at pH range 0-4, 5, 6, 7, 8, 9, 10, 11, 12, 13 and 14, respectively (log Koc valuue ranges from 0 to 1.8 ± 1.0). This Koc value indicates that the test substance 4,4',4''-Triaminotrityl alcohol has a low sorption to soil and therefore have moderate migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:

1.8

Additional information

Various predicted data for the target compound 4,4',4''-Triaminotrityl alcohol (CAS No. 467-62-9) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:

 

The Soil Adsorption Coefficient i.e Koc value of test substance 4,4',4''-Triaminotrityl alcohol was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 12.5, 46.4, 58.6, 60.1, 60.2, 60.3, 60.2, 59.3, 51.8 and 23.0 at pH range 0-4, 5, 6, 7, 8, 9, 10, 11, 12, 13 and 14, respectively (log Koc value ranges from 0 to 1.8 ± 1.0)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 4,4',4''-Triaminotrityl alcohol has a low sorption to soil and therefore have 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 4,4',4''-Triaminotrityl alcohol (CAS no. 467 -62 -9) was estimated. The adsorption coefficient (Koc) value of test substance 4,4',4''-Triaminotrityl alcohol was estimated to be 54.17 (Log Koc = 1.7337) at pH 5.5 and 107.43 (Log Koc = 2.0311) at pH 7.4, respectively. This Koc value indicates that the substance 4,4',4''-Triaminotrityl alcohol has a low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

 

Additional soil adsorption coefficient i.e Koc value of test chemical4,4',4''-Triaminotrityl alcohol (CAS No. 467 -62 -9)was estimated using the SciFinder database (American Chemical Society (ACS), 2017). The soil adsorption coefficient i.e Koc value of 4,4',4''-Triaminotrityl alcohol was estimated to be 1.0, 6.54, 24.2, 30.6 and 31.4 at pH 1-4, 5, 6, 7 and 8-10, respectively (log Koc value ranges from 0 to 1.496 ) (at 25 deg C). This Koc value indicates that the substance 4,4',4''-Triaminotrityl alcohol has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

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 4,4',4''-Triaminotrityl alcohol was estimated to be 107 L/kg (log Koc = 2.029).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 4,4',4''-Triaminotrityl alcohol 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 4,4'-Diaminodiphenyl Ether (CAS no.101-80-4), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 4,4'-Diaminodiphenyl Ether. 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 4,4'-Diamino diphenyl Ether was estimated to be 450 (Log Koc = 2.653). This Koc value indicates that the substance 4,4'-Diaminodiphenyl Ether has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

On the basis of above overall results for target chemical 4,4',4''-Triaminotrityl alcohol (from 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 substance4,4',4''-Triaminotrityl alcoholranges from30.6–107indicating that the test chemical4,4',4''-Triaminotrityl alcoholhas a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.

[LogKoc: 58.6]