Benzyldimethylamine

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Remarks:

QSAR

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2023

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
Individual model KOCWIN included in the Estimation Programs Interface (EPI) Suite.

2. MODEL (incl. version number)
KOCWIN v2.01 included in EPISuite v 4.11, ©2000 - 2012

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The SMILES notation for the substance was used in the model CN(C)CC1=CC=CC=C1 as well as the experimental value of log Kow of 1.98, obtained from the QSAR (KOCWIN v2.01) database.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Explanation of how the model fulfils the OECD principles for (Q)SAR model validation included within the QPRF document.

5. APPLICABILITY DOMAIN
Assessment of whether the substance is within the applicability domain is documented within the QPRF document.

6. ADEQUACY OF THE RESULT
Assessment of how the prediction fits the purpose of classification and labelling and/or risk assessment is documented within the QPRF document.

Guideline:

other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Version / remarks:

Guidance for the implementation of REACH - May 2008

This document relates to the REACH Regulation (EC) No 1907/2006 of the European Parliament and of the Council of 18 December 2006

Principles of method if other than guideline:

- Software tool(s) used including version: The Estimation Program Interface (EPI) Suite v4.11. The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC). © 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM. Published online in November 2012.
- Model(s) used: KOCWIN v2.01 for estimating the soil adsorption coefficient (Koc)
- Model description: see field 'Any other information on materials and methods incl. tables'
- Justification of QSAR prediction: see field 'Justification for type of information'

GLP compliance:

no

Type of method:

other: QSAR

Specific details on test material used for the study:

- SMILES: N(Cc(cccc1)c1)(C)C
- Molecular weight: 135.21 g/mol

Computational methods:

Software: Individual model KOCWIN included in the Estimation Programs Interface (EPI) Suite.

Model: KOCWIN v2.01 included in EPISuite v 4.11, ©2000 - 2012

The SMILES notation for the substance was entered into the model as well as the experimental value of log KOW of 1.98 for the substance from the KOCWIN v2.01 database and the model run.

Key result

Sample No.:

#1

Type:

log Koc

Value:

2.46 dimensionless

Remarks on result:

other: MCI method

Key result

Sample No.:

#2

Type:

Koc

Value:

286.7 L/kg

Remarks on result:

other: MCI method

Sample No.:

#3

Type:

log Koc

Value:

1.955 dimensionless

Remarks on result:

other: Log Kow method, using experimental log Kow value of 1.98 obtained from the QSAR (KOCWIN v2.01) database.

Sample No.:

#4

Type:

Koc

Value:

90.14 L/kg

Remarks on result:

other: Log Kow method, using experimental log Kow value of 1.98 obtained from the QSAR (KOCWIN v2.01) database.

Table: Estimated absorption coefficients of the substance.

Estimated log10Koc
MCI method	log Kow method*
2.4574 (286.7)	1.9549 (90.14)

*Using experimental log K_OW value of 1.98, obtained from the QSAR (KOCWIN v2.01) database

(values in parenthesis are the K_OC in L/kg)

Validity criteria fulfilled:

yes

Conclusions:

The predicted values are suitable for purpose considering the approach for regulatory interpretation.

The QSAR determination revealed a logarithmic organic carbon-water partition coefficient of 2.46 of the test substance, and Koc value of 286.7 L/kg.

Executive summary:

The assessment indicates that the prediction is suitable for the regulatory conclusion to fulfil the REACH data requirement for the soil adsorption/desorption coefficient.

The QSAR determination revealed a logarithmic organic carbon-water partition coefficient of 2.46 of the test substance, and Koc value of 286.7 L/kg.

The MCI method resulted in a value closer to the experimental, and therefore it is concluded that this value is the most appropriate for use (see details in QPRF).

Description of key information

The QSAR determination revealed a logarithmic organic carbon-water partition coefficient of 2.46 of the test substance, and Koc value of 286.7 L/kg (KOCWIN 2.01).

Key value for chemical safety assessment

Koc at 20 °C:

2.46

Additional information

The log Koc was calculated to be 2.46 corresponding to a Koc = 286.7 (EPISUITE v4.11 KOCWIN v2.01; 2023). 

As the adsorption coefficient (Koc) of N,N-Dimethylbenzylamine is 286.7 (Blue Frog Scientific, 2023), the result indicates that the substance is of medium mobility in soils according to McCall et al. (1981).

Range of Koc	Mobility class
0-50	Very high
50-150	High
150-500	Medium
500-2000	Low
2000-5000	Slightly
>5000	Immobile

McCall P.J., Laskowski D.A., Swann R.L., and Dishburger H.J., (1981), “Measurement of sorption coefficients of organic chemicals and their use, in environmental fate analysis”, in Test Protocols for Environmental Fate and Movement of Toxicants. Proceedings of AOAC Symposium, AOAC,Washington DC