Thermodynamic Descriptors Derived from Density Functional Theory Calculations in Prediction of Aquatic Toxicity
Author:
Affiliation:
1. Department of Environmental Chemistry, Institute for Pharmacological Research “Mario Negri”, Via Eritrea 62, 20157 Milano, Italy
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/ci049684a
Reference30 articles.
1. Parabolic relation between drug potency and hydrophobicity
2. First Principles Calculation of pKa Values for 5-Substituted Uracils
3. Accurate pKa Calculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods
4. Prediction of the pKa of Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF
5. Quantum chemical analysis of the energy of proton transfer from phenol and chlorophenols to H2O in the gas phase and in aqueous solution
Cited by 7 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献
1. In silico prediction of pesticide aquatic toxicity with chemical category approaches;Toxicology Research;2017
2. Modeling the toxicity of chemical pesticides in multiple test species using local and global QSTR approaches;Toxicology Research;2016
3. In silico prediction of chemical aquatic toxicity with chemical category approaches and substructural alerts;Toxicology Research;2015
4. Using support vector regression coupled with the genetic algorithm for predicting acute toxicity to the fathead minnow;SAR and QSAR in Environmental Research;2010-07
5. Modeling Kinetics of Subcellular Disposition of Chemicals;Chemical Reviews;2009-03-05
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3