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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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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
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]