Application of ETSIAT to the toxicity prediction of aliphatic alcohols
Jian Li, Mei Ying Hu, Yang Li, Qin Wang, Ning Yan, Li Liu, Jiaying Sun, Jiangan Xie · 2010 Seventh International Conference on Fuzzy Systems and Knowledge Discovery · 2010
ETSIAT was employed in the quantitative structure-activity relationship (QSAR) modeling on the aliphatic alcohol toxicities to the Tetrahymena, tomato, spider, and bacterial luciferases et al.. The QSAR models were established by partial least squares and further validated by both internal and external validations. The results showed that ETSIAT can characterize the structural information relevant to aliphatic alcohol toxicity very well and the resulting QSAR models were robust and showed high predictive capabilities. Based on the PLS analysis of the QSAR models, it can be inferred that hydrophobicity and steric hindrance effects were key factors influencing the toxicities of the aliphatic alcohols, and there may be different toxicity mechanisms between long-chain and short-chain aliphatic alcohols.