Trichloro(N,N-dimethyloctylamine)boron

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction from a well-known and acknowledged tool.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

The Koc of the test substance was calculated using the MCI (Molecular Connectivity Index) and Kow based approaches of the KOCWIN v 2.01 program (EPISuite v 4.11), using SMILES code as the input parameter.

Computational methods:

The Koc of the test substance was calculated using the MCI (Molecular Connectivity Index) and Kow based approaches of the KOCWIN v 2.01 program (EPISuite v 4.11), using SMILES code as the input parameter.

Key result

Phase system:

other: Estimated

Value:

ca. 3 251 L/kg

Remarks on result:

other: MCI based method (Log Koc= 3.51)

Key result

Phase system:

other: Estimated

Value:

ca. 11 250 L/kg

Remarks on result:

other: Kow based method (Log Koc= 4.05)

Predicted value:

The estimated Koc values using MCI and log Kow methods were as follows:

SMILES	Koc (L/kg) MCI	Log Koc (L/kg) MCI	Koc (L/kg) Log Kow	Log Koc (L/kg) Log Kow
[B-]([N+](C)(C)CCCCCCCC)(Cl)(Cl)Cl	3251	3.51	11250	4.05

KOC prediction results

SMILES : B(N(C)(C)CCCCCCCC)(CL)(CL)CL

CHEM   :

MOL FOR: C10 H23 CL3 N1 B1

MOL WT : 274.47

---------------------------  KOCWIN v2.01 Results  ---------------------------

****************************************************************************

*  WARNING - The entered chemical is a Quaternary Ammonium Compound (QAC). *

*    Adsorption of QACs seem to occur mainly by an ion-exchange mechanism  *

*    and depends on cation-exchange capacity of the sorbent and variety of *

*    other parameters (Boethling, 1994).  The training set for the Koc     *

*    estimation of this program did not include any QACs.  Therefore, the  *

*    Koc estimate is outside the program's prediction domain.              *

****************************************************************************

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index  ........... :  6.811

        Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  4.1502

        Fragment Correction(s):

                 3   Nitrogen to Carbon (aliphatic) (-N-C)..  : -0.6382

        Corrected Log Koc  .................................. :  3.5120

                        Estimated Koc:  3251  L/kg   <===========

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow  (User entered   )  ......................... :  5.77

        Non-Corrected Log Koc (0.55313 logKow + 0.9251)  .... :  4.1167

        Fragment Correction(s):

                 3   Nitrogen to Carbon (aliphatic) (-N-C)..  : -0.0654

        Corrected Log Koc  .................................. :  4.0513

                        Estimated Koc:  1.125e+004  L/kg   <===========

Validity criteria fulfilled:

not applicable

Conclusions:

The Koc of test substance was estimated using KOCWIN v 2.01 program (EPISuite v 4.11), to be 3251 L/kg (log Koc= 3.51) with MCI method and 11250 L/kg (log Koc= 4.05) Log Kow method.

Executive summary:

The soil adsorption and desorption potential (Koc) of the test substance was estimated using Molecular Connectivity Index (MCI) and Log Kow of the KOCWIN v 2.01 program (EPI Suite v 4.11). The Koc values were estimated using SMILES codes as the input parameter. Using the MCI and log Kow methods, the predicted Koc values were estimated to be 3251 L/kg and 11250 L/kg respectively. The corresponding log Koc values were 3.51 and 4.05 (US EPA, 2022). The test substance is a Quaternary Ammonium Compound (QAC). Adsorption of QACs seem to occur mainly by an ion-exchange mechanism and depends on cation-exchange capacity of the sorbent and variety of other parameters (Boethling, 1994). The training set for the Koc estimation of this program did not include any QACs. Therefore, the Koc estimate is outside the program's prediction domain. Therefore Koc predictions were not considered to be accurate. Based on the above information, the test substance is expected to have a strong adsorption potential (US EPA, 2012) to soil and sediment, leading to negligible to slow migration to ground water. Overall, the Koc predictions for the test substance using KOCWIN model of EPI Suite TM can be considered to be less reliable with low to moderate confidence.

Reference 2

Endpoint:

adsorption / desorption: screening

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

other:

Key value for chemical safety assessment

Koc at 20 °C:

3 251

Additional information

No determination of the adsorption coefficient was possible by an HPLC estimation method compatible with Method C19 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001.

For the purpose of environmental assessment the Koc value was estimated by KOCWIN to be Log Koc of 3.51.