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7. Development of Quantitative Structure – Activity
Relationships for the Phenol Toxicity to Tetrahymena
Pyriformis: Comparative Assessment of the Methodologies
Madhu Mishra1, Shailja Sachan2, B. K. Gupta1, Surya Prakash Gupta3*
1
Department of Chemistry, Govt. Auto. P. G. College, Satna
(MP)-485001
2
Department of Chemistry, Govt. New Science College, Rewa
(MP)-486001
3*Rajiv
Gandhi Institute of Pharmacy, Sherganj, Panna Road, Satna
(MP)-485001
*E-Mail:
suryatony@yahoo.co.in
Abstract:
Quantitative structure-activity relationship (QSAR) analysis for
the toxicity of phenols to Tetrehymena pyriformis was conducted.
The phenols involved exhibited toxicity via several mechanisms.
Due to potential difficulties in determining mechanisms of toxic
action, mechanism based QSARs were not developed. QSTR studies
on a series of phenol are attempted using topological indices
such as Weiner, various Balaban parameters, different Randic and
connectivity indices. The regression analysis of data performed
by employing the multiple linear regression (MLR) method.
Cross-validation analysis of obtained models has checked by
employing the leave one out (LOO) method.
Keywords: QSAR, QSTR, Weiner index, Balaban, Connectivity and
Randic parameter, MLR, LOO, Toxicity.
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