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Partition coefficient

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Reference
Endpoint:
partition coefficient
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 and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
1. SOFTWARE
ACD percepta software Release 2016 (Build 2911 12 Jul 2016)

2. MODEL (incl. version number)
Consensus LogP Module (LogP Classic + LogP GALAS)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Trimethyl-dodecyl ammonium CN(H)(C)(C)CCCCCCCCCCCC
Trimethyl-tridecyl ammonium CN(H)(C)(C)CCCCCCCCCCCCC
Trimethyl-tetradecyl ammonium CN(H)(C)(C)CCCCCCCCCCCCCC
Trimethyl-pentadecyl ammonium CN(H)(C)(C)CCCCCCCCCCCCCCC
Trimethyl-hexadecyl ammonium CN(H)(C)(C)CCCCCCCCCCCCCCCC
Trimethyl-octadecyl ammonium CN(H)(C)(C)CCCCCCCCCCCCCCCCCC
Dimethyl-didodecyl ammonium (C 26) CN(H)(C)(CCCCCCCCCCCC)CCCCCCCCCCCC
Dimethyl-ditridecyl ammonium (C 28) CN(H)(C)(CCCCCCCCCCCCC)CCCCCCCCCCCCC
Dimethyl-ditetradecyl ammonium (C 30) CN(H)(C)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Dimethyl-dipentadecyl ammonium (C 32) CN(H)(C)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
Dimethyl-dihexadecyl ammonium (C 34) CN(H)(C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
Dimethyl-dioctadecyl ammonium (C 38) CN(H)(C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
Tridodecyl-methyl ammonium (C 36) CN(H)(CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC
Tritridecyl-methyl ammonium (C 39) CN(H)(CCCCCCCCCCCCC)(CCCCCCCCCCCCC)CCCCCCCCCCCCC
Tritetradecyl-methyl ammonium (C 42) CN(H)(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Tripentadecyl-methyl ammonium (C 45) CN(H)(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
Trihexadecyl-methyl ammonium (C 48) CN(H)(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
Trioctadecyl-methyl ammonium (C 54) CN(H)(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached information

5. APPLICABILITY DOMAIN
As the model does not work for charged molecules, the uncharged molecule was used as input.

6. ADEQUACY OF THE RESULT
Reliability indices were in the range of 0.64 to 0.8. The calculation was made for the uncharged molecule. However, the charged molecule is likely to be less lipophilic. Thus, the real log Kow may be lower.
Principles of method if other than guideline:
Calculation of log POW using the software ACD / Labs
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
7.32
Temp.:
25 °C
Remarks on result:
other: weighted mean
Type:
log Pow
Partition coefficient:
>= 1.04 - <= 15.77
Temp.:
25 °C
Remarks on result:
other: pH not reported
Conclusions:
The weighted mean log Kow of Di-C12-18 alkyldimethyl ammonium chloride was calculated to be 7.32.
Executive summary:

The n-octanol/water partition coefficient of Di-C12-18 alkyldimethyl ammonium chloride was calculated using ACD percepta software Release 2016 (Build 2911 12 Jul 2016). In the consensus model using both, classic and GALAS models, values for the single components ranging from 1.04 - 15.77 were obtained. A weighted mean log Kow of 7.32 was calculated.

Description of key information

7.32 (weighted mean) (ACD labs)

Key value for chemical safety assessment

Log Kow (Log Pow):
7.32
at the temperature of:
25 °C

Additional information

The n-octanol/water partition coefficient of Di-C12-18 alkyldimethyl ammonium chloride was calculated using ACD percepta software Release 2016 (Build 2911 12 Jul 2016). In the consensus model using both, classic and GALAS models, values for the single components ranging from 1.04 - 15.77 were obtained. A weighted mean log Kow of 7.32 was calculated.