Structure-Activity Relationships in Toxicological Chemistry

An important aspect of toxicological chonistry that relates chemical structure to toxic effects is the QSAR. Increasingly, sophisticated computerized calculations of QSAR are leading to predictions of the effects of toxic substances and can play an important role in determining the avoidance of exposure to toxic substances in the practice of green chemistry. The following are chemical features of substances that may be indicative of toxic effects and that may be taken into consideration in doing QSAR calculations  

Corrosive substances that exhibit extremes of acidity, basicity, dehydrating ability, or oxidizing power such that they will tend to damage tissue. 

Reactive substances that contain functional groups likely to undergo adverse biochemical processes. An interesting comparison is that between two 3-carbon alcohols, propyl alcohol (CH3CH2CH2OH) and allyl alcohol (H2C=CHCH20H). Propyl alcohol is only about 1/100 as toxic as allyl alcohol. The toxicity of allyl alcohol is due to the reactive double bond between carbon atoms. 

Heavy metals such as lead or mercury may be quite toxic because of their ability to bind with proteins and enzymes, especially through the -SH group. 

Lipid-soluble compounds, such as PCBs, may readily traverse cell membranes and undergo bioaccumulation in the tissue. 

---

Define toxicological chemistry. What is the significance of structure-activity relationships in toxicological chemistry ... 

---