Prediction Model of Toxicity of Anilines and Phenols in Leather Chemicals

DOI

10.2991/ifeesm-15.2015.175How to use a DOI?

Keywords

Quantitative Structure-Activity Relationships(QSAR), Aniline, Phenol, Biological Toxicity, Structure Index

Abstract

In order to analyze the relationship between structural characteristics and toxicity of aniline and phenolic compounds in leather chemicals, the molecular connectivity indices, the molecular shape indices, electrical topology status relationship indices and electrical distance vectors of 36 kinds of aniline and phenolic compounds were calculated. Quantitative structure-activity relationship (QSAR) model was established by building multiple linear regression equation. The R2adj of the equation was 0.885 and it showed good predictive ability. Therefore, our model had good predictive ability of biological toxicity of aniline and phenols in leather chemicals.

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Xihua Du
AU  - Jun Zhou
AU  - Lin Tian
PY  - 2015/09
DA  - 2015/09
TI  - Prediction Model of Toxicity of Anilines and Phenols in Leather Chemicals
BT  - Proceedings of the 2015 International Forum on Energy, Environment Science and Materials
PB  - Atlantis Press
SP  - 952
EP  - 955
SN  - 2352-5401
UR  - https://doi.org/10.2991/ifeesm-15.2015.175
DO  - 10.2991/ifeesm-15.2015.175
ID  - Du2015/09
ER  -