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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:
2.2
Temp.:
20 °C
pH:
>= 3 - <= 8
Remarks on result:
other: weighted mean (C8, C10)
Conclusions:
The calculation yielded a weighted mean log Kow of 2.2 for C8-10 Alkylamidopropyl betaine.
Executive summary:
In a former calculation, 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). A weighted mean log Kow of 2.2 for C8-10

Alkylamidopropyl betaine was derived.

Description of key information

log Kow = 2.2 at 20°C (calculation, weighted mean; RL2)

Key value for chemical safety assessment

Log Kow (Log Pow):
2.2
at the temperature of:
20 °C

Additional information

In a former calculation, 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).

A weighted mean log Kow of 2.2 for C8-10 Alkylamidopropyl betaine was derived.