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EC number: 204-000-3
CAS number: 112-72-1
1. Comparison of experimentally determined log k and literature log Kocvalues
for the reference substances
Mean retention time (tr) (min)
Literature log Koc
Kocvalues for the range of alcohol test substances
Test substances (alcohols)
3. Experimentally derived log Kocvalues for the test
substances, comparison of HPLC and adsorption study results
Possible Correction factor1
Previous experimental data
difference between the methods
= Gerstl and Helling (1987)
= van Compernolle et al. (2006)
Table 1: Alcohol adsorption
coefficients (72 hr results)
was found to be an unexplained outlier.
The results for five substances are considered alongside each other since the results of the whole study are useful for comparison purposes.
QSAR equation developed:
Log Koc = 0.11 + 0.77 log Kow
R2 = 0.994
Adsorption/desorption for tetradecan-1-ol: 51300 (batch equilibrium
results from WWTP sludge); 33983 (OECD 121).
An estimated Koc value for
tetradecan-1 -ol has been derived in the HPLC adsorption test (OECD
121), supported by various QSAR methods. A Koc study using
HPLC (OECD 121) methodology was conducted for a range of linear
aliphatic alcohols in accordance with ISO 17025 (Shell Global Solutions,
2013). The Koc results from this study showed a predictable
relationship with carbon number. The good performance of the OECD 121
method for alcohols in this category is demonstrated by the close
results obtained for decan-1-ol by OECD 121 as part of the same study
and by the batch equilibrium method (OECD 106), which were within a
factor of 2 for the same substance.
It is notable that significant technical
difficulties were encountered during method development for the study of
decan-1 -ol (CAS 112-30-1) in natural standard soils, in that it was not
possible to detect sufficient substance and establish equilibrium in
non-sterilised soil samples, due to the rapid rate of biodegradation of
the test substance by the soil microbiota. The HPLC technique avoids the
complications of biodegradation in the soil test substrate.
Koc values in the range 710-97000
for tetradecan-1 -ol were obtained using the well-established QSAR
calculation method for 'predominantly hydrophobic' substances; the
method for 'Alcohol' substances and the method for 'non-hydrophobic'
substances, developed by Sabljić and Güsten (1995) for the European
Commission, and recommended in EU Guidance. The 'non-hydrophobics'
method prediction is closest to the HPLC value in each case. Further
details are presented in the endpoint study record.
Discussion of trends in the Category
of C6-24 linear and essentially-linear aliphatic alcohols:
Substantial evidence exists within the
alcohols Category, in the form of sewage sludge adsorption measurements,
literature values, High Performance Liquid Chromatography (HPLC)
estimates conducted in accordance with OECD Guideline 121, and a recent
OECD Guideline 106 test in soils and a wastewater treatment plant
sludge. Predictive methods based on log Kowand MCI have also
been explored for members of this Category. The available measured data
supports the following conclusions:
- The HPLC predictions correlate very well
with the available measured Koc data, requiring no additional
- Adsorption results in the OECD Guideline
106 study conducted with the structural analogue decan-1 -ol indicate
that the alcohol interacts only with the organic carbon in the soils.
This confirms the expectation that setting a value of Koc is
sufficient to understand adsorption to the relevant substrates (soil,
- There are no confounding factors
anticipated for the alcohols in this Category (e.g. unusual interaction
with the stationary phase). Based on the structure and simple physical
chemistry of hexan-1-ol, there is every reason to believe that the Koc
value obtained from the OECD 121 guideline study is valid and
- Different log Kow-based QSAR
predictions of Koc vary widely depending on which equation is
- HPLC measured Koc values across
the series show a predictable increase in Koc value as the
carbon number increases. Regression analysis shows that the linear
relationship between carbon number and log Koc value measured
using this method is extremely well correlated with very low error.
Sabljić A and Güsten H (1995) QSARs for soil
sorption. in: overview of structure-activity relationships for
environmental endpoints. Hermens JLM (ed), report prepared wtihin the
framework of the project "QSAR for prediction of fate and effects of
chemicals in the environment", an international project of the
Environmental Technologies RTD programme (DG XII/D-1) of the European
Commission under contract number EV5V-CT92-0211.
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