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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
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
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
...

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:
8.6
Temp.:
25 °C
Remarks on result:
other: weighted mean
Type:
log Pow
Partition coefficient:
>= 8.27 - <= 9.63
Temp.:
25 °C
Remarks on result:
other: pH not reported
Conclusions:
The weighted mean log Kow of Di-C14-18 alkyldimethyl ammonium methosulfate was calculated to be 8.6.
Executive summary:

The n-octanol/water partition coefficient of Di-C14-18 alkyldimethyl ammonium methosulfate 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 8.27 - 9.63 were obtained. A weighted mean log Kow of 8.6 was calculated.

Description of key information

8.36 (weighted mean) (OECD TG 117, HPLC method)

Key value for chemical safety assessment

Log Kow (Log Pow):
8.36
at the temperature of:
24 °C

Additional information

The partition coefficient n-octanol / water (Kow) of Di-C14-18 alkyldimethyl ammonium methosulfate was determined according to OECD guideline no. 117 (2004) and EU method A.8 (2008)with the HPLC method. The log Kow was determined to be in the range of 2.7 to 10.0 (upper and lower limit), the weighted average log Kow = 8.36.

The n-octanol/water partition coefficient of Di-C14-18 alkyldimethyl ammonium methosulfate 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 8.27 - 9.63 were obtained. A weighted mean log Kow of 8.6 was calculated, whcih is in line with the measured value.