Chemical Space Covered by Applicability Domains of Quantitative Structure–Property Relationships and Semiempirical Relationships in Chemical Assessments

Z Zhang, A Sangion, S Wang, T Gouin… - Environmental …, 2024 - ACS Publications
A significant number of chemicals registered in national and regional chemical inventories
require assessments of their potential “hazard” concerns posed to humans and ecological …

Predicting skin permeability using HuskinDB

LJ Waters, XL Quah - Scientific data, 2022 - nature.com
A freely accessible database has recently been released that provides measurements
available in the literature on human skin permeation data, known as the 'Human Skin …

Investigation of partition coefficients and fingerprints of atmospheric gas-and particle-phase intermediate volatility and semi-volatile organic compounds using pixel …

K Song, Y Gong, S Guo, D Lv, H Wang, Z Wan… - … of Chromatography A, 2022 - Elsevier
Ambient gas-and particle-phase intermediate volatility and semi-volatile organic compounds
(I/SVOCs) of Beijing were analyzed by a thermal desorption comprehensive two …

[HTML][HTML] Addressing new chemicals of emerging concern (CECs) in an indoor office

K Song, X Yang, Y Wang, Z Wan, J Wang, Y Wen… - Environment …, 2023 - Elsevier
Indoor pollutants change over time and place. Exposure to hazardous organics is
associated with adverse health effects. This work sampled gaseous organics by Tenax TA …

Reliable prediction of sensory irritation threshold values of organic compounds using new models based on linear free energy relationships and GC× GC retention …

A Aakash, D Nabi - Chemosphere, 2023 - Elsevier
The human sensory irritation threshold (SIT) is an important biochemical parameter for the
exposure assessment of organic air pollutants. First, we recalibrated the Abraham solvation …

Machine learning for skin permeability prediction: random forest and XG boost regression

K Ita, J Prinze - Journal of Drug Targeting, 2024 - Taylor & Francis
Background: Machine learning algorithms that can quickly and easily estimate skin
permeability (Kp) are increasingly being used in drug delivery research. The linear free …

Novel Models for Accurate Estimation of Air–Blood Partitioning: Applications to Individual Compounds and Complex Mixtures of Neutral Organic Compounds

A Aakash, R Kulsoom, S Khan… - Journal of Chemical …, 2023 - ACS Publications
The air-blood partition coefficient (K ab) is extensively employed in human health risk
assessment for chemical exposure. However, current K ab estimation approaches either …

Streamlining Linear Free Energy Relationships of Proteins through Dimensionality Analysis and Linear Modeling

MI Khawar, M Arshad, EP Achterberg… - Journal of Chemical …, 2024 - ACS Publications
Linear free energy relationships (LFERs) are pivotal in predicting protein–water partition
coefficients, with traditional one-parameter (1p-LFER) models often based on octanol …

Exploring the role of octanol-water partition coefficient and Henry's law constant in predicting the lipid-water partition coefficients of organic chemicals

MI Khawar, A Mahmood, D Nabi - Scientific Reports, 2022 - nature.com
Partition coefficients for storage lipid-water (logKlw) and phospholipid-water (logKpw)
phases are key parameters to understand the bioaccumulation and toxicity of organic …

Comparison of in vitro membrane permeabilities of diverse environmental chemicals with in silico predictions

A Intasiri, SE Illa, S Prertprawnon, S Wang, L Li… - Science of The Total …, 2024 - Elsevier
The parallel artificial membrane permeability assay (PAMPA) is widely used for estimating
biomembrane permeabilities of experimental drugs in pharmaceutical research. However …