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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 adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
ACD/Labs version B

2. MODEL (incl. version number)
up to date in December 2010

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(CCCCCCCCCCC)NCCC[N+](C)(C)CC([O-])=O exemplary for C12 fatty acid

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

5. APPLICABILITY DOMAIN
see attached information

6. ADEQUACY OF THE RESULT
see attached information
Qualifier:
no guideline followed
Principles of method if other than guideline:
The log Kow values were calculated for all fatty acid chain lengths, separately, using the chemical properties prediction software ACD/Labs v12 of company Advanced Chemistry Development, Inc. and experimental data of C12 AAPB (Goldschmidt Analytik, report No. AL 9064000-II, dated 10 December 2009). For experimental data input to ACD/Labs, i.e. C12 AAPB, the experimentally derived log Koc value of 2.5 was used for of calculation of the log Kow according to Gerstl (1990) formula log Koc=0.679 log Kow + 0.094.
GLP compliance:
no
Type of method:
other: calculation
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
1.79
Temp.:
20 °C
pH:
>= 3 - <= 8
Remarks on result:
other: C8 derivate
Type:
log Pow
Partition coefficient:
2.81
Temp.:
20 °C
pH:
>= 3 - <= 8
Remarks on result:
other: C10 derivate
Type:
log Pow
Partition coefficient:
3.54
Temp.:
20 °C
pH:
>= 3 - <= 8
Remarks on result:
other: C12 derivate
Type:
log Pow
Partition coefficient:
5.13
Temp.:
20 °C
pH:
>= 3 - <= 8
Remarks on result:
other: C14 derivate
Type:
log Pow
Partition coefficient:
6.15
Temp.:
20 °C
pH:
>= 3 - <= 8
Remarks on result:
other: C16 derivate
Type:
log Pow
Partition coefficient:
7.17
Temp.:
20 °C
pH:
>= 3 - <= 8
Remarks on result:
other: C18 derivate
Key result
Type:
log Pow
Partition coefficient:
4.232
Temp.:
20 °C
pH:
>= 3 - <= 8
Remarks on result:
other: weighted mean value
Conclusions:
The calculation yielded log Kow values of 1.79 (C8), 2.81 (C10), 3.54 (C12), 5.13 (C14), 6.15 (C16), and 7.17 (C18), respectively.
Executive summary:
The log Kow values were calculated for all fatty acid chain lengths, separately, using the chemical properties prediction software ACD/Labs v12 and the experimentally determined Koc of C12 AAPB. For experimental data input to ACD/Labs, i.e. C12 AAPB, the experimentally derived log Koc value of 2.5 was used for calculation of the log Kow according to Gerstl (1990) formula, which resulted in a log Kow of 3.54. The calculation via ACD yielded log Kow values of 1.79 (C8), 2.81 (C10), 3.54 (C12), 5.13 (C14), 6.15 (C16), and 7.17 (C18), respectively. For derivation of toxicity data by EUSES (derivation of PNECs for marine and inland soil and sediment) a weighted mean log Kow was calculated according to weight fractions stated by HERA.2007, resulting in a weighted mean log Kow of 4.23 for C8 -18 AAPB.

Description of key information

Coco AAPB and C8-18 AAPB (calculated log Kow values): 1.79 (C8), 2.81 (C10), 3.54 (C12), 5.13 (C14), 6.15 (C16), and 7.17 (C18) at 20°C
C14 AAPB (calculated log Kow according to Gerstl based on measured Koc): 5.02 at 20°C
C12 AAPB (calculated log Low according to Gerstl based on measured Koc): 3.54 at 20°C.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.232
at the temperature of:
20 °C

Additional information

The log Kow values were calculated for all fatty acid chain lengths, separately, using the chemical properties prediction software ACD/Labs v12 and the experimental data of C12 AAPB.

The calculated log Kow value obtained via the equation of Gerstl (input parameter: Koc determined by measurement of C12 AAPB) was used as training structure for the ACD software.

For experimental data input to ACD/Labs, i.e. C12 AAPB, the experimentally derived log Koc value of 2.5 was used for calculation of the log Kow according to Gerstl (1990) formula, which resulted in a log Kow of 3.54. The calculation via ACD yielded log Kow values of 1.79 (C8), 2.81 (C10), 3.54 (C12), 5.13 (C14), 6.15 (C16), and 7.17 (C18), respectively. It can be assumed that unsaturation in the fatty acid moiety (C18 derivate) increases hydrophilicity and therefore a slightly lower log Kow value is to be expected. Therefore, it can be assumed that the aforementioned n-octanol-water partition coefficients (log Kow) are valid for all AAPBs. For derivation of toxicity data by EUSES (derivation of PNECs for marine and inland soil and sediment) a weighted mean log Kow was calculated according to weight fractions stated by HERA.2007, resulting in a weighted mean log Kow of 4.23 for C8 -18 AAPB.