1,3-di-o-tolylguanidine

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of this substance is related to this parameter

Reference 2

Endpoint:

adsorption / desorption

Remarks:

other: calculation

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

In accordance with column 2 of REACH Annex VIII, the adsorption/desorption test (required in § 9.3.1) does not need to be conducted as the substance can be expected to have a low potential for adsorption. The substance has indeed a low octanol water partition coefficient (log Pow = 2.9). However, a Koc value is required for the estimation of several PNECs. Therefore, Koc was estimated by a validated Q-SAR model using the molecular connectivity method (MCI) with the Kocwin 2.0 software. The molecule falls within the scope of the validity domain of the model.

Qualifier:

no guideline available

Principles of method if other than guideline:

calculation

GLP compliance:

not specified

Key result

Type:

Koc

Value:

4 428 L/kg

Temp.:

20 °C

Matrix:

Soil

SMILES : N=C(Nc(c(ccc1)C)c1)Nc(c(ccc2)C)c2

CHEM : Guanidine, N,N -bis(2 -methylphenyl)-

MOL FOR: C15 H17 N3

MOL WT : 239.32

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 8.665

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.1167

Fragment Correction(s):

2 Nitrogen to non-fused aromatic ring ... : -1.0450

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

Corrected Log Koc .................................. : 3.6462

Estimated Koc: 4428 L/kg <===========

Executive summary:

In accordance with column 2 of REACH Annex VIII, the adsorption/desorption test (required in § 9.3.1) does not need to be conducted as the substance can be expected to have a low potential for adsorption. The substance has indeed a low octanol water partition coefficient (log Pow = 2.9). However, a Koc value is required for the estimation of several PNECs. Therefore, Koc was estimated by a validated Q-SAR model using the molecular connectivity method (MCI) with the Kocwin 2.0 software. DOTG has 2 aliphatic nitrogen to carbon groups and two nitrogen bound to non-fused aromatic rings. It falls therefore in the scope of the MCI model, as indicated in appendix D of the user manual of Kocwin 2.0. Koc=4428 L/kg

Description of key information

In accordance with column 2 of REACH Annex VIII, the adsorption/desorption test does not need to be conducted as the substance can be expected to have a low potential for adsorption. The substance has indeed a low octanol water partition coefficient (log Pow = 2.9). However, a Koc value is required for the estimation of several PNECs. Therefore, Koc was estimated by a validated Q-SAR model using the molecular connectivity method (MCI) with the Kocwin 2.0 software.  Koc=4428 L/kg

Key value for chemical safety assessment

Koc at 20 °C:

4 428

Additional information

[LogKoc: 3.65]