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QSAR Toolbox functionalities
Endpoint vs. Endpoint correlations
12020
Laboratory of Mathematical Chemistry
University “Prof. As. Zlatarov” Bourgas, Bulgaria
Data Gap Filling
Endpoint vs. endpoint correlations
Allows to define correlation between different endpoints, e.g. AMES mutagenicity and Skin sensitization,
in chemico reactvity (DPRA) and Skin sensitization EC3, short term vs. long term toxicity tests, etc.
Usability
2
• A list with chemicals needs to be entered in the data matrix
• The chemicals should have experimental data for the endpoints correlation between which is analyzed
• Collection of the chemicals could be done by using the Query Tool (examples are available in the
“Examples” folder)
Requirements
3
Data Gap Filling
Endpoint vs. endpoint correlations
Acute oral toxicity (LD50) vs. Acute short term toxicity to fish (LC50)
4
Correlation for all chemical classes
Statistic
Example:
Data Gap Filling
Endpoint vs. endpoint correlations
4
Subcategorization by Organic functional groups (Tertiary Aliphatic amines)
5
Data Gap Filling
Endpoint vs. endpoint correlations
Acute oral toxicity (LD50) vs. Acute short term toxicity to fish (LC50)Example:
Correlation for Tertiary Aliphatic Amines
Statistic
6
Statistic
Data Gap Filling
Endpoint vs. endpoint correlations
Acute oral toxicity (LD50) vs. Acute short term toxicity to fish (LC50)Example:
Acute aquatic toxicity (LC50) vs. Reactivity (RC50)
Correlation for all chemical classes Statistic
7
Example:
Data Gap Filling
Endpoint vs. endpoint correlations
AC50 Reporter Gene Assay ERαAgonist vs. AC50 Estrogen receptor (Toxcast data)
Correlation for all chemical classes
Statistic
8
Example:
Data Gap Filling
Endpoint vs. endpoint correlations
Skin sensitization / LLNA (EC3) vs. in vitro Mutagenicity (Ames test)
Correlation for all chemical classes
9Positive Ames are skin sensitizers; not true for Ames negative
Example:
Data Gap Filling
Endpoint vs. endpoint correlations
Data Gap Filling
Skin sensitization/ in vivo EC3 (LLNA) vs. in vitro EC3 (KeratinoSens)
Correlation for all chemical classes
10
Example:
Endpoint vs. endpoint correlations
Additional materials related to Endpoint vs. Endpoint correlations are available at Toolbox website:
https://qsartoolbox.org
List with tutorials:
• Example illustrating endpoint vs. endpoint correlation for apical endpoints
• Example illustrating endpoint vs. endpoint correlation using ToxCast data
11