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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
supporting study
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 limited documentation / justification
Principles of method if other than guideline:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
GLP compliance:
no
Specific details on test material used for the study:
SMILES Notation: N(C(C)(C)C)Cc(cccc1)c1
Chemical Name: Benzenemethanamine, N-(1,1-dimethylethyl)-
Molecular Formula: C11 H17 N1
Molecular weight: 163.26

Type:
Koc
Value:
1 209 L/kg
Remarks on result:
other: Molecular Connectivity Index method
Type:
Koc
Value:
305.9
Remarks on result:
other: Estimate from log Kow method

KOCWIN Program (v2.00) Results:

==============================

SMILES : N(C(C)(C)C)Cc(cccc1)c1

CHEM  : Benzenemethanamine, N-(1,1-dimethylethyl)-

MOL FOR: C11 H17 N1

MOL WT : 163.26

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 5.578

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.5078

        Fragment Correction(s):

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

        Corrected Log Koc .................................. : 3.0823

 

                        Estimated Koc: 1209 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 2.90

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.5292

        Fragment Correction(s):

                 2  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0436

        Corrected Log Koc .................................. : 2.4856

 

                        Estimated Koc: 305.9 L/kg  <===========

 

 

 

 

Conclusions:
The adsorption coefficient was predicted by two methods. Th estimate based on the Molecular Connectivity Index was Koc = 1209 L/kg. The Estimate from log Kow was Koc = 305.9 L/kg. The estimate based on the Molecular Connectivity Index is considered the more reliable estimate, since the estimate from log Kow relies upon a predicted value for partition coefficient and is not based on a directly-measured experimental value.

Description of key information

Key value for chemical safety assessment

Additional information

An estimate of the adsorption coefficient was obtained from KOCWIN v2.00, a model contained within EPI Suite, a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps. The model predicted a value for Koc = 1209 L/kg, based on the Molecular Connectivity Index method.