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EC number: 238-936-9 | CAS number: 14866-33-2
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Prediction done using KOCWIN Program (v2.00)
- GLP compliance:
- not specified
- Type of method:
- other: MCI Method
- Media:
- soil
- Specific details on test material used for the study:
- - Name (IUPAC): N,N,N-trioctyloctan-1-aminium bromide
- Molecular formula: C32H68BrN
- Molecular weight: 546.8002 g/mol
- Smiles notation: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
- InChl: 1S/C32H68N.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: off-white coloured powder - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Type:
- Koc
- Value:
- 235 200 000 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 8.3714 (estimated by MCI method)
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The Soil Adsorption Coefficient i.e. Koc value of test chemical Tetraoctylammonium Bromide (CAS No. 14866-33-2) was estimated using EPI suite KOCWIN Program (v2.00) as 235200000 L/kg (log Koc= 8.3714) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Tetraoctylammonium Bromide has very strong sorption to soil and therefore have negligible migration potential to ground water.
- Executive summary:
The Soil Adsorption Coefficient i.e. Koc value of test chemical Tetraoctylammonium Bromide (CAS No. 14866-33-2) was estimated using EPI suite KOCWIN Program (v2.00) as 235200000 L/kg (log Koc= 8.3714) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Tetraoctylammonium Bromide has very strong sorption to soil and therefore have negligible migration potential to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : CCCCCCCCN(Br)(CCCCCCCC)(CCCCCCCC)CCCCCCCC
CHEM :
MOL FOR: C32 H68 Br1 N1
MOL WT : 546.81
--------------------------- KOCWIN v2.00 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 ........... : 16.541
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.2224
Fragment Correction(s):
4 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.8509
Corrected Log Koc .................................. : 8.3715
Estimated Koc: 2.352e+008 L/kg <===========
Description of key information
The Soil Adsorption Coefficient i.e. Koc value of test chemical Tetraoctylammonium Bromide (CAS No. 14866-33-2) was estimated using EPI suite KOCWIN Program (v2.00) as 235200000 L/kg (log Koc= 8.3714) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Tetraoctylammonium Bromide has very strong sorption to soil and therefore have negligible migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 235 200 000
Additional information
Predicted data for target chemical Tetraoctylammonium Bromide (CAS No. 14866-33-2) and supporting weight of evidence studies for its read across chemical were reviewed for adsorption endpoint and their results were summarized below.
In a prediction done by using EPI suite (Estimation Program Interface, 2017) KOCWIN Program (v2.00) Soil Adsorption Coefficient i.e. Koc value of test chemical Tetraoctylammonium Bromide (CAS No. 14866-33-2) was estimated using as 235200000 L/kg (log Koc= 8.3714) by means of MCI method at 25 deg. C..
Another prediction done from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the adsorption coefficient i.e KOC for test substance tetraoctylammonium bromide (CAS no.14866-33-2) was estimated to be 28200 L/kg (log Koc = 4.4502) it is based on the 5 OECD principles.
In a supporting weight of evidence study for read across chemical n-pentacosane (CAS no.629-99-2) from authoritative database Hazardous Substance Data Bank ( HSDB, 2017) Koc value was estimated using an estimated log Kow of 12.62 and a regression derived equation. The estimated Koc value was 12000000 dimensionless and log Koc is 7.0791.
In another supporting weight of evidence study for read across chemical dimethyl(dioctadecyl)azanium chloride (CAS no.107-64-2) from same source as mentioned above ( HSDB, 2017) the Koc Value was estimated by using a log Kow of 3.80 and a regression-derived equation. The estimated Koc value is 10000000000 dimensionless and log Koc is 10.0
On the basis of above results for target chemical Tetraoctylammonium Bromide (CAS no.14866-33-2) (from EPI suite and Comptox Chemistry Dashboard, 2017), and for its read across chemical (From HSDB, 2017) it can be concluded that the Koc value of test substance tetraoctylammonium bromide ranges from 28200 to 235200000 dimensionless and log koc ranges from 4.4502 to 8.3714 indicating that the test chemical tetraoctylammonium bromide has very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.
[LogKoc: 8.3714]
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