Modeling of acute toxicity by using topological and structural parameters
Basheerulla Shaik, Jyoti Singh, Izhar Ahmad, Dadan Prasad Singh, Satyendra Singh, Neelu Singh, Vijay K. Agrawal · Zenodo (CERN European Organization for Nuclear Research) · 2012
Department of Applied Sciences, National Institute of Technical Teachers' Training and Research, Bhopal-462 002, Madhya Pradesh, India E-mail : [email protected] Department of SHM, Amrapali Institute of Technology and Sciences, Shiksha Nagar, Lamachaur, Haldwani-263 139, Uttarakhand, India E-mail : [email protected] Department of Chemistry, Govt. K.N. P.G. College, Sant Ravidas Nagar, Bhadohi-221 304, Uttar Pradesh, India Department of Chemistry, Sagar Institute of Research and Technology, Bhopal-462 021, Madhya Pradesh, India Manuscript received 21 January 2010, revised 11 January 2012, accepted 08 February 2012 In the present study we have considered a diverse set of 48 organic compounds and modeled their acute toxicity (-log LC50) values to the fathead minnow using (i) distance-based topological indices, (ii) Randic connectivity, (iii) Kier and Hall valence connectivity indices, (iv) Balaban and Balaban type indices and (v) structural parameters and performed external validation. The metrices such as R2Pred or Q2ext are reported to denote excellent quality of external validation.