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ENVIRONMENTAL CHEMISTRY LABORATORY MANUAL

EXPERIMENT NO. 6

Toxicity Prediction using Protox II

BACKGROUND

Toxicology is the science that deals with the adverse effects of

chemicals on living system. Depending on the nature of the substance, it may
elicit different toxicities to organisms. For example, a polar compound that is
soluble in aqueous environment may have large toxicities to aquatic
organisms. In laboratories certain measurements such as lethal dosage and
inhibitory concentrations are used to assess toxicities. However, prior to these
toxicity tests, most scientist opt to predict first the possible toxicities of
compounds to acquire ideas. These softwares and online tools are useful in
prediction of toxicities. In this activity, Protox II online software will be
utilized for the prediction of toxicities of compounds. It employs the usage of
quantitative structure-activity relationships in display them as models as basis
in analysis of chemical structures and endpoints in quantitative terms.

In this virtual laboratory experiment, students will explore the Protox II

online tool to predict the toxic properties of certain compounds.
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OBJECTIVES

At the end of this activity, the students should be able to:

1. Explain the processes and kinds of toxicity;
2. Utilize and navigate the Protox II website;
3. Retrieve compounds from pubchem
4. Properly input/ draw the assigned compounds in the online tool;
5. Collect all data from the Protox II.

MATERIALS

The students need to bring the following:

None

Reagents/Materials
None

Materials
None

Equipment
Laptop and good internet connection

Student Activity Website

https://tox-new.charite.de/protox_II/index.php?site=compound_input
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Procedure
1. Click on https://tox-new.charite.de/protox_II/index.php?site=compound_input
2. Identify your assigned compounds in the table below.
3. Enter the compound into the Pubchem-Name tab. Click search.
4. Once the compound has been loaded, click the hepatoxicity, carcinogenicity,
Immunotoxicity, Mutagenicity, and Cytotoxicity in the Left Box. Once done,
click Start Tox-prediction button.
5. Collect the information needed in the Results section.
Table 1. Assigned metabolites for students
Student Number Compound 1 Compound 2 Compound 3
1 Ricinoleic acid Alternariol Tropine
2 Oleamide Orsellinic acid Cinnamic acid
3 Erucic acid Lecanoric acid Beta-truxinic acid
4 Erucamide Emodin Procaine
5 Crepenynic acid Endocrocin Benzocaine
6 Dehydromatricaria Physcion Tetracaine
acid
7 Cicutoxin Chrysiphanol Oxybuprocaine
8 Oenanthotoxin Aloe-emodin Lidocaine
9 Falcarinol Islandicin Prilocaine
10 Cichoric acid Rhein Cinchocaine
11 Malvalic acid Hypericin Articaine
12 Hydnocarpic acid Protohypericin Flecainide
13 Chaulmoogric acid Dantron Mexiletine
14 PGE2 Dithranol Procainamide
15 PGD2 Mycophenolic acid Ropivacaine
16 PGI2 Khellin Tocainide
17 PGF2 alpha visnagin Retronecine
18 Misoprostol Peucenin Senecionine
19 Gemeprost (+)-usnic acid Acetyl-intermidine
20 iloprost Griseophenone B Acetyl-lycopsamine
21 latanoprost Dehydrogriseofulvin Anaferine
22 TXB2 Griseofulvin Lobeline
23 TXA2 Patulin Lobelanine
24 LTB4 Gentisaldehyde Piperine
25 LTD4 Phyllostine Lupanine
26 LTE4 Naringenin Cystisine
27 LTC4 Lunularic acid Sparteine
28 LTA4 Resveratrol Castanospermine
29 LTA3 Averufin Nicotinic acid
30 LTA5 Aflatoxin G1 Quinolinic acid

6. Screenshot results of each of your assigned molecules.

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RESULTS AND OBSERVATIONS

Paste and label your results here.

PGD2
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Mycophenolic Acid
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Ropivacaine
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ENVIRONMENTAL CHEMISTRY LABORATORY MANUAL

Guide Questions:

1. Using your own words, define toxicity.

Toxicity is something that is harmful to living organisms.

2. What is organ toxicity? How do you assess organ toxicity?

Organ toxicology is a branch of toxicology that studies the harmful effects of

chemical substances on organs and tissues in the body. Organ toxicity can be
caused by a variety of chemical substances, including drugs, industrial
chemicals, and environmental pollutants. The liver, kidney, heart, and lungs
are among the organs most affected by toxic substances. Toxicity can
manifest in a variety of ways, ranging from mild to severe, and can have both
acute and chronic effects.
3. Define the following terms:
a. Hepatotoxicity - is a branch of toxicology that focuses on the
study of the liver and its response to toxic substances.
b. Carcinogenicity - is the ability of a substance to cause cancer. It
is a complex process that involves the transformation of normal
cells into cancer cells.
c. Immunotoxicity - is the ability of a substance to interfere with
the immune system's ability to function normally.
d. Mutagenicity - is the ability of a substance to cause genetic
mutations, which are changes in the DNA sequence of an
organism.
e. Cytotoxicity - is the ability of a substance to cause damage or
death to cells.

4. How do your results relate to the distinct toxicity of your compounds?

The results relate to the distinct toxicity of my assigned compounds is
that it can be observed whether they have the ability to deal with
harmful effects to different organs found in the body. This can be
easily classified on how toxic these compounds are.

5. Present the relative toxicities of your assigned compounds on the

space provided.
Only Immunotoxicity of the compound Mycophenolic acid is found to
be active, while the rest of the assigned compound and their relative
toxicities are said to be inactive. Meaning, Mycophenolic acid is a type
of compound that can interfere with the immune system to function
abnormally.