D.SIM-260213PLA-1
COSMO-RS.xlsx
https://zenodo.org/records/18635800/files/COSMO-RS.xlsx?download=1&preview=1
912f5078dccbe2d4f8072a202e2d633d
COSMO-RS
Nicolette Bugher
Creators and Submitter
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Created: 23rd Mar 2026 at 16:31
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Projects: MIT SRP, Hi-IMPAcTB, MetNet, Endometriosis, Cancer Systems Biology Consortium (CSBC), Shoulders Lab, NExtSEEK Independent Projects
Web page: https://nextseek.mit.edu/
The MIT Superfund Research Program was created in 2017 to be responsive to communities who live near Superfund Sites. In particular, the MIT team leverages scientific research, community engagement, and educational experiences to support people who are concerned about hazardous chemicals in their environment.
Carcinogenic contaminants threaten the health of people living in the Mystic River Watershed (near the Olin, Industriplex, and Wells G&H Superfund sites) and members of Native American ...
Programme: NExtSEEK
Public web page: Not specified
Submitter: Dikshant Pradhan
Studies: Benthic fluxes of fluorescent dissolved organic material, salt and heat ..., Colorimetric Detection of Aqueous N-Nitrosodimethylamine via Photonitros..., CometChip Enables Parallel Analysis of Multiple DNA Repair Activities, DNA adduct and mutational profiles reveal the saturation point of cellul..., Excision of mutagenic replication-blocking lesions suppresses cancer but..., Interaction of N-Nitroamines with Bincuelar Copper Complexs for Luminsec..., Molecular origins of mutational spectra produced by the environmental ca..., Novel In Vivo CometChip Reveals NDMA-Induced DNA Damage and Repair in Mu..., Optical Detection of Interleukin-6 using Liquid Janus Emulsions using Hy..., Partitioning parameters of N-nitrosamines: An intercomparison of determi..., Persistent interferon signaling and clonal expansion mark early events i..., Reversible Electrochemical Sensor for NDMA: Leveraging Molecularly Impri..., Youth Dictates Susceptibility to DNA Damage-Induced Genotoxicity, Mutage...
Assays: Absorption and Emission Spectroscopy - Data Linked, Absorption and Emission Spectroscopy Analysis - Data Linked, Agglutination Assay - Data Linked, All Metadata, All Metadata, All Metadata, All Metadata, Atomic Force Microscopy - Data Linked, Chemical Challenge - Metadata, Chemical Challenge - Metadata, Chemical Simulations - Data Linked, Chemical Simulations - Data Linked, Chemical Synthesis - Metadata, Chemical Synthesis - Metadata, Chemical Synthesis - Metadata, Chemical Synthesis - Metadata, Comet Chip - Data Linked, Comet Chip Analysis - Data Attached, Comet Chip Analysis - Data Attached, Crystallography - Data Linked, DNA Extraction - Metadata, ELISA - Data Linked, Electrochemical Sensor Testing - Data Linked, Electron Paramagnetic Resonance - Data Linked, Experimental Physiochemical Measurement - Data Linked, Experimental Physiochemical Measurement Analysis - Data Linked, Extraction and Library Creation - Metadata, Field Water Sensor Run, Fourier Transform Infrared Spectroscopy - Data Linked, GPT Assay - Data Attached, GPT Assay - Data Linked, GPT Assay – Data Attached, Gel Permeation Chromatography - Data Linked, Genome Alignment - Data Linked, High Resolution Mass Spectra - Data Linked, High Resolution Mass Spectra Analysis - Data Linked, Illumina Sequencing - Data Linked, Imaging - Data Linked, Library Prep - Metadata, Mass Spectrometry - Data Linked, Mass Spectrometry Processing – Data Linked, Mass Spectrometry – Data Linked, Mouse Necropsy – Metadata, Mutational Spectra Analysis - Data Linked, Mutational Spectral Analysis - Data Attached, Necropsy - Metadata, Nuclear Magnetic Resonance - Data Linked, Nuclear Magnetic Resonance Analysis - Data Linked, Nuclear Magnetic Resonance Spectroscopy - Data Linked, Nuclear Magnetic Resonance Spectroscopy - Data Linked, Nuclear Magnetic Resonance Spectroscopy Analysis - Data Linked, Nuclear Magnetic Resonance Spectroscopy Analysis - Data Linked, PCR - Data Linked, Pendant Drop Tensiometry - Data Linked, RNA Extraction - Metadata, RaDR - Data Linked, RaDR Image Machine Learning Analysis – Data Attached, Sensor Creation - Metadata, Short Read Sequencing - Data Linked, Single-crystal X-ray Crystallography - Data Linked, Tissue Collection - Metadata, Tissue Collection - Metadata, Tissue Imaging – Metadata, Tissue Lysis – Metadata, UV-Vis Spectroscopy - Data Linked, UV-Vis Spectroscopy Analysis - Data Linked, X-ray Photoelectron Spectroscopy - Data Linked
Nicolette A. Bugher, Jonathan W. Zheng, Annabella S. Wardle, William H. Green, and Desiree L. Plata
DOI:
Abstract: N-nitrosamines are a class of carcinogenic industrial pollutants that lack well-characterized physicochemical properties. Classical approaches to determine octanol-water partition coefficients (Kow) values are laborious, slow, and challenged by experimental error. Alternative methods include quantum chemical estimation (e.g., COSMO-RS), quantitative ...
Submitter: Charles Demurjian
Assay type: Experimental Assay Type
Technology type: Technology Type
Investigation: MIT SRP
