Experimental
Determination of Polyparameter Linear
Free Energy Relationship (pp-LFER) Substance Descriptors for Pesticides
and Other Contaminants: New Measurements and Recommendations
Angelika Stenzel
Kai-Uwe Goss
Satoshi Endo
10.1021/es404150e.s001
https://acs.figshare.com/articles/journal_contribution/Experimental_Determination_of_Polyparameter_Linear_Free_Energy_Relationship_pp_LFER_Substance_Descriptors_for_Pesticides_and_Other_Contaminants_New_Measurements_and_Recommendations/2341294
Well-calibrated
polyparameter linear free energy relationships
(pp-LFERs) are an accurate way to predict partition coefficients (<i>K</i>) for neutral organic chemicals. In this work, pp-LFER
substance descriptors of 111 environmentally relevant substances,
mainly pesticides, were determined experimentally using gas chromatographic
(GC) retention times and liquid/liquid partition coefficients. The
complete set of descriptors for 50 compounds are being reported here
for the first time. Validation of the measured substance descriptors
was done by comparing predicted and experimental log <i>K</i> for the systems octanol/water (<i>K</i><sub>ow</sub>),
water/air (<i>K</i><sub>wa</sub>), and organic carbon/water
(<i>K</i><sub>oc</sub>), all of which indicated a high reliability
of pp-LFER predictions based on the determined descriptors (e.g.,
a root mean squared error of 0.39 for log <i>K</i><sub>ow</sub>). The descriptors presented in this work in combination with existing
pp-LFER system equations substantially extend (and in some cases correct)
our knowledge on partition properties of these 111 chemicals. In addition,
the results of this work provide insight on some general guidelines
with respect to the method combination best suited for deriving descriptors
for environmentally relevant compounds.
2013-12-17 00:00:00
111 chemicals
GC
log K
partition coefficients
substance descriptors
Other Contaminants
method combination
energy relationships
Experimental Determination
New Measurements
log Kow
partition properties
Polyparameter Linear Free Energy Relationship
retention times
Substance Descriptors
50 compounds