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

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